1-Bromo-4-(difluoromethyl)benzene

Introduction

CAS No. :	51776-71-7	MDL No. :	MFCD06657964
Formula :	C7H5BrF2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUSPSWKWFREKSS-UHFFFAOYSA-N
M.W :	207.02	Pubchem ID :	2761183
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) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0313 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.0883 mg/ml ; 0.000427 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 :	1.16

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P240-P242-P243-P261-P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P312-P330-P363-P370+P378-P403+P233-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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