4-(Trifluoromethoxy)aniline

Introduction

CAS No. :	461-82-5	MDL No. :	MFCD00041314
Formula :	C7H6F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUJFOSLZQITUOI-UHFFFAOYSA-N
M.W :	177.12	Pubchem ID :	600848
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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.514 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.519 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.385 mg/ml ; 0.00217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P210-P261-P280-P301+P310-P305+P351+P338	UN#:	2922
Hazard Statements:	H227-H301+H311+H331-H315-H318-H373	Packing Group:	Ⅲ
GHS Pictogram:

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