1-Bromo-3-(difluoromethyl)benzene

Introduction

CAS No. :	29848-59-7	MDL No. :	MFCD07368984
Formula :	C7H5BrF2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJHIUQWUSQZMOL-UHFFFAOYSA-N
M.W :	207.02	Pubchem ID :	2769675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.21
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0318 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.0905 mg/ml ; 0.000437 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0284 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.36

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

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