4-(Trifluoromethyl)aniline

Introduction

CAS No. :	455-14-1	MDL No. :	MFCD00064396
Formula :	C7H6F3N	Boiling Point :	-
Linear Structure Formula :	(CF3)C6H4NH2	InChI Key :	ODGIMMLDVSWADK-UHFFFAOYSA-N
M.W :	161.12	Pubchem ID :	9964
Synonyms :		Chemical Name :	4-(Trifluoromethyl)aniline

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.85
TPSA :	26.02 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.335 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.426 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.197 mg/ml ; 0.00122 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P280-P301+P310+P330-P305+P351+P338+P310-P391-P405-P501	UN#:	2810
Hazard Statements:	H301-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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