3-Bromo-4-(trifluoromethyl)aniline

Introduction

CAS No. :	172215-91-7	MDL No. :	MFCD12828280
Formula :	C7H5BrF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMERAUXEEDONDK-UHFFFAOYSA-N
M.W :	240.02	Pubchem ID :	18614802
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	43.55
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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0937 mg/ml ; 0.00039 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.227 mg/ml ; 0.000946 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0396 mg/ml ; 0.000165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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