1-(Bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene

Introduction

CAS No. :	239087-07-1	MDL No. :	MFCD00061173
Formula :	C8H5BrF4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQUCRCQNRDHRPL-UHFFFAOYSA-N
M.W :	257.02	Pubchem ID :	2737570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.24
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	4.53
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0386 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.185 mg/ml ; 0.000722 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00385 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P310-P305+P351+P338	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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