4-Bromo-2-(difluoromethyl)-1-fluorobenzene

Introduction

CAS No. :	445303-69-5	MDL No. :	MFCD06411633
Formula :	C7H4BrF3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHQZVEGLXIBPRA-UHFFFAOYSA-N
M.W :	225.01	Pubchem ID :	2761161
Synonyms :

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 :	39.17
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.048 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.222 mg/ml ; 0.000985 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 :	1.0
Synthetic accessibility :	1.61

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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