4-Chloro-2-(trifluoromethyl)benzylamine

Introduction

CAS No. :	771583-81-4	MDL No. :	MFCD06213291
Formula :	C8H7ClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPKIGWHSTBKRTA-UHFFFAOYSA-N
M.W :	209.60	Pubchem ID :	17750830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.13
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.339 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.704 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0234 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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