4-Cyano-3-trifluoromethylaniline

Introduction

CAS No. :	654-70-6	MDL No. :	MFCD00042155
Formula :	C8H5F3N2	Boiling Point :	-
Linear Structure Formula :	CF3C6H3(CN)NH2	InChI Key :	PMDYLCUKSLBUHO-UHFFFAOYSA-N
M.W :	186.13	Pubchem ID :	522170
Synonyms :		Chemical Name :	4-Cyano-3-trifluoromethylaniline

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.56
TPSA :	49.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.694 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.58 mg/ml ; 0.00311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.181 mg/ml ; 0.000973 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P333+P313-P362+P364-P501	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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