3-(Difluoromethyl)benzyl Bromide

Introduction

CAS No. :	1263178-51-3	MDL No. :	MFCD18791600
Formula :	C8H7BrF2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZLEPJRZWCZMUGA-UHFFFAOYSA-N
M.W :	221.04	Pubchem ID :	56776414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.35
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0812 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.377 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0119 mg/ml ; 0.000054 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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