1-Bromo-4-(trifluoromethyl)benzene

Introduction

CAS No. :	402-43-7	MDL No. :	MFCD00000398
Formula :	C7H4BrF3	Boiling Point :	-
Linear Structure Formula :	(F3C)C6H4Br	InChI Key :	XLQSXGGDTHANLN-UHFFFAOYSA-N
M.W :	225.01	Pubchem ID :	67872
Synonyms :		Chemical Name :	1-Bromo-4-(trifluoromethyl)benzene

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.14
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0257 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0793 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0162 mg/ml ; 0.0000719 mol/l
Class :	Moderately 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-P233-P240-P241-P242-P243-P264-P280-P303+P361+P353-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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