4-Bromo-3,5-bis(trifluoromethyl)aniline

Introduction

CAS No. :	268733-18-2	MDL No. :	MFCD04973750
Formula :	C8H4BrF6N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZMVAVUAHKPGYTF-UHFFFAOYSA-N
M.W :	308.02	Pubchem ID :	7018041
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.55
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	6.38
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	4.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0183 mg/ml ; 0.0000594 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.0356 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00691 mg/ml ; 0.0000224 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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