3,5-Difluoroaniline

Introduction

CAS No. :	372-39-4	MDL No. :	MFCD00007763
Formula :	C6H5F2N	Boiling Point :	-
Linear Structure Formula :	F2(C6H3)NH2	InChI Key :	KQOIBXZRCYFZSO-UHFFFAOYSA-N
M.W :	129.11	Pubchem ID :	96595
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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.17 mg/ml ; 0.0091 mol/l
Class :	Soluble
Log S (Ali) :	-1.59
Solubility :	3.3 mg/ml ; 0.0256 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:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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