3,4-Difluoroaniline

Introduction

CAS No. :	3863-11-4	MDL No. :	MFCD00007761
Formula :	C6H5F2N	Boiling Point :	-
Linear Structure Formula :	F2(C6H3)NH2	InChI Key :	AXNUZKSSQHTNPZ-UHFFFAOYSA-N
M.W :	129.11	Pubchem ID :	77469
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.76
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.76 mg/ml ; 0.00589 mol/l
Class :	Soluble
Log S (Ali) :	-1.9
Solubility :	1.61 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.357 mg/ml ; 0.00277 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P261-P280-P305+P351+P338-P332+P313	UN#:	2941
Hazard Statements:	H227-H302+H332-H311-H315-H319-H335-H373	Packing Group:	Ⅲ
GHS Pictogram:

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