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[ CAS No. 175205-64-8 ] {[proInfo.proName]}

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Chemical Structure| 175205-64-8
Chemical Structure| 175205-64-8
Structure of 175205-64-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 175205-64-8 ]

CAS No. :175205-64-8 MDL No. :MFCD00085176
Formula : C8H8F3NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :FYXMMFFZMQMXCQ-UHFFFAOYSA-N
M.W : 191.15 Pubchem ID :2777251
Synonyms :
Chemical Name :(2-(Trifluoromethoxy)phenyl)methanamine

Calculated chemistry of [ 175205-64-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.8
TPSA : 35.25 ?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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 2.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.634 mg/ml ; 0.00332 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.678 mg/ml ; 0.00355 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.162 mg/ml ; 0.000845 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 175205-64-8 ]

Signal Word:Warning Class:
Precautionary Statements:P273-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H317-H319-H412 Packing Group:
GHS Pictogram:
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