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[ CAS No. 2240-88-2 ] {[proInfo.proName]}

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Chemical Structure| 2240-88-2
Chemical Structure| 2240-88-2
Structure of 2240-88-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2240-88-2 ]

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Product Details of [ 2240-88-2 ]

CAS No. :2240-88-2 MDL No. :MFCD00190649
Formula : C3H5F3O Boiling Point : -
Linear Structure Formula :- InChI Key :HDBGBTNNPRCVND-UHFFFAOYSA-N
M.W : 114.07 Pubchem ID :137512
Synonyms :

Calculated chemistry of [ 2240-88-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 17.89
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 0.39
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.66
Solubility : 24.9 mg/ml ; 0.218 mol/l
Class : Very soluble
Log S (Ali) : -0.38
Solubility : 47.5 mg/ml ; 0.416 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.94
Solubility : 13.0 mg/ml ; 0.114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 2240-88-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P280-P301+P330+P331-P302+P352-P304+P312-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2240-88-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 2240-88-2 ]

[ 2240-88-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 2240-88-2 ]
  • [ 6608-47-5 ]
  • [ 311-64-8 ]
  • 2
  • [ 2240-88-2 ]
  • [ 928-50-7 ]
  • [ 557-40-4 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In tetrahydrofuran; 1) 1-Chloropent-4-ene (0.1 mol) and Na2CO3 (11 g) in THF (100 g) are added to 3,3,3-trifluoropropan-1-ol (11 g), the mixture is stirred under reflux for 4 hrs, and the allyl ether is then isolated using conventional laboratory methods.
  • 3
  • [ 311-86-4 ]
  • [ 2240-88-2 ]
YieldReaction ConditionsOperation in experiment
95% With hydrogen; potassium carbonate; In methanol; at 80℃; under 37503.8 Torr; for 3h;Autoclave; 54 g of <strong>[311-86-4]2-bromo-3,3,3-trifluoropropanol</strong>, 79 g of methanol, 9.7 g of activated RaneyNi catalyst and 19.3 g of potassium carbonate were charged into a 300 mL autoclave, stirred, evacuated and replaced with hydrogen After three times, pressure 5Mpa, heated to 80 C, the reaction 3.0h, stop the reaction, cooling, discharge, distillation to 3,3,3 - trifluoropropanol; Yield 95.0%.
  • 4
  • [ 2240-88-2 ]
  • [ 2105-96-6 ]
  • 1-fluoro-2-nitro-4-(3,3,3-trifluoropropoxy)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; A solution of DIAD (0.743 mL, 3.82 mmol) in THF (2.00 mL) was added slowly to a solution of <strong>[2105-96-6]4-<strong>[2105-96-6]fluoro-3-nitrophenol</strong></strong> (500 mg, 3.18 mmol), 3,3,3-trifluoropropan-l-ol (0.310 mL, 3.50 mmol) and PPli3 (1.00 g, 3.82 mmol) in THF (10.0 mL). The resulting reaction mixture was allowed to stir at RT overnight, after which TLC (20percent EtOAc in Hex) and LC-MS analysis showed product formation. Reaction mixture was concentrated under reduced pressure and residue purified by flash column chromatography: silica gel with a gradient of 5-20percent EtOAc in Hex to afford l-fluoro-2-nitro-4-(3,3,3-trifluoropropoxy)benzene (322 mg, 40.0 percent yield) as a clear golden oil. NMR (400 MHz, DMSO-ifc) d 7.68 (dd, J= 6.0, 3.2 Hz, 1H), 7.54 (dd, J= 10.9, 9.2 Hz, 1H), 7.42 (dt, J = 9.3, 3.5 Hz, 1H), 4.31 (t, .7= 5.9 Hz, 2H), 2.8l (qt, /= 11.4, 5.9 Hz, 2H). 19F NMR (376 MHz, DMSO-ifc) d -63.06 (t, J= 11.2 Hz, 3F), -129.28 (ddd, J= 10.3, 6.0, 3.6 Hz, IF). LCMS RT (Method 2) = 3.491 min.
  • 5
  • [ 2240-88-2 ]
  • [ 1597-32-6 ]
  • 6-(3,3,3-trifluoropropoxy)pyridin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With sodium hydride; In 1,4-dioxane; at 0 - 90℃; for 2h;Inert atmosphere; A mixture of <strong>[1597-32-6]6-fluoropyridin-2-amine</strong> (1.00 g, 8.92 mmol) and 3,3,3-trifluoropropan-1-ol (2.03 g, 17.84 mmol) in dioxane (15 mL) was treated with NaH (0.86 g, 35.7 mmol) at 0 C under nitrogen atmosphere and then heated at 90 C for 2 h. The reaction mixture was quenched with cold water and extracted with EtOAc. The organic extract was washed with brine, dried over Na2SO4, filtered, and concentrated in vacuo. The crude material was purified by flash column chromatography eluting with 10 % to 20 % EtOAc in petroleum ether to provide the title compound (1.30 g, 6.31 mmol, 71 % yield) as a light-yellow oil. 1H NMR (400 MHz, DMSO-d6): d ppm 7.29 (t, J=7.8 Hz, 1 H), 6.01 (dd, J=7.8, 0.7 Hz, 1 H), 5.80 - 5.91 (m, 3 H), 4.34 (t, J=6.2 Hz, 2 H), 2.74 (dtd, J=17.7, 11.6, 6.2 Hz, 2 H). m/z (ESI): 207.2 (M+H)+.
50% With sodium hydride; In 1,4-dioxane; mineral oil; at 0 - 90℃; for 2h;Inert atmosphere; To a solution of <strong>[1597-32-6]6-fluoropyridin-2-amine</strong> (50 g, 450 mmol, Combi-Blocks) in 1,4-dioxane (500 mL) was added 3,3,3-trifluoropropan-1-ol (102 g, 892 mmol, Apollo) under nitrogen atmosphere and the reaction was cooled to 0 C. NaH (60% in mineral oil, 42.8 g, 1780 mmol) was added to the reaction mixture at 0 C and the resulting mixture was stirred at 90 C for 2 h. The reaction mixture was quenched with cold water (500 mL) and extracted with ethyl acetate (2 x 1000 mL). The combined organic extracts were dried (Na2SO4), filtered, and concentrated under reduced pressure. The crude residue was purified by column chromatography over silica gel (60-120 mesh) using 10% ethyl acetate in hexanes to give the title compound (45 g, 50 % yield) as a pale brown oil. 1H NMR (400 MHz, DMSO-d6): d 7.30- 7.26 (t, J = 7.8 Hz, 1H), 6.02- 6.00 (dd, J = 7.8, 0.8 Hz, 1H), 5.89- 5.86 (m, 3H), 4.36- 4.33 (t, J = 6.2 Hz, 2H), 2.79- 2.67 (qt, J = 11.5, 6.2 Hz, 2H). m/z (ESI): 207.1 (M+H)+.
50% With sodium hydride; In 1,4-dioxane; mineral oil; at 0 - 90℃; for 2h;Inert atmosphere; To a solution of <strong>[1597-32-6]6-fluoropyridin-2-amine</strong> (50 g, 450 mmol, Combi-Blocks) in 1,4- dioxane (500 mL) was added 3,3,3-trifluoropropan-1-ol (102 g, 892 mmol, Apollo) under nitrogen atmosphere and the reaction was cooled to 0 C. NaH (60% in mineral oil, 42.8 g, 1780 mmol) was added to the reaction mixture at 0 C and the resulting mixture was stirred at 90 C for 2 h. The reaction mixture was quenched with cold water (500 mL) and extracted with ethyl acetate (2 x 1000 mL). The combined organic extracts were dried (Na2SO4), filtered, and concentrated under reduced pressure. The crude residue was purified by column chromatography over silica gel (60-120 mesh) using 10% ethyl acetate in hexanes to give the title compound (45 g, 50 % yield) as a pale brown oil.1H NMR (400 MHz, DMSO-d6): 7.30 - 7.26 (t, J = 7.8 Hz, 1H), 6.02 - 6.00 (dd, J = 7.8, 0.8 Hz, 1H), 5.89 - 5.86 (m, 3H), 4.36 - 4.33 (t, J = 6.2 Hz, 2H), 2.79 - 2.67 (qt, J = 11.5, 6.2 Hz, 2H). m/z (ESI): 207.1 (M+H)+.
50% With sodium hydride; In 1,4-dioxane; mineral oil; at 0 - 90℃; for 2h;Inert atmosphere; To a solution of <strong>[1597-32-6]6-fluoropyridin-2-amine</strong> (50 g, 450 mmol, Combi-Blocks) in 1,4- dioxane (500 mL) was added 3,3,3-trifluoropropan-1-ol (102 g, 892 mmol, Apollo) under nitrogen atmosphere and the reaction was cooled to 0 C. NaH (60% in mineral oil, 42.8 g, 1780 mmol) was added to the reaction mixture at 0 C and the resulting mixture was stirred at 90 C for 2 h. The reaction mixture was quenched with cold water (500 mL) and extracted with ethyl acetate (2 x 1000 mL). The combined organic extracts were dried (Na2SO4), filtered, and concentrated under reduced pressure. The crude residue was purified by column chromatography over silica gel (60-120 mesh) using 10% ethyl acetate in hexanes to give the title compound (45 g, 50 % yield) as a pale brown oil.1H NMR (400 MHz, DMSO-d6): 7.30 - 7.26 (t, J = 7.8 Hz, 1H), 6.02 - 6.00 (dd, J = 7.8, 0.8 Hz, 1H), 5.89 - 5.86 (m, 3H), 4.36 - 4.33 (t, J = 6.2 Hz, 2H), 2.79 - 2.67 (qt, J = 11.5, 6.2 Hz, 2H). m/z (ESI): 207.1 (M+H)+.

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