N-Phenyl-3-(trifluoromethyl)aniline

Introduction

CAS No. :	101-23-5	MDL No. :	MFCD00017998
Formula :	C13H10F3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WJCRAVDPIMWFPG-UHFFFAOYSA-N
M.W :	237.22	Pubchem ID :	7548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.99
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	5.6
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.00999 mg/ml ; 0.0000421 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.32
Solubility :	0.0114 mg/ml ; 0.0000481 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000328 mg/ml ; 0.00000138 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319-H413	Packing Group:
GHS Pictogram:

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