2-(Trifluoromethoxy)aniline

Introduction

CAS No. :	1535-75-7	MDL No. :	MFCD00035959
Formula :	C7H6F3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZFCOUBUSGHLCDT-UHFFFAOYSA-N
M.W :	177.12	Pubchem ID :	73754
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.53
TPSA :	35.25 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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.368 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.3 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.385 mg/ml ; 0.00217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H312-H315-H319-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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