2,6-Difluoroaniline

Introduction

CAS No. :	5509-65-9	MDL No. :	MFCD00007655
Formula :	C6H5F2N	Boiling Point :	-
Linear Structure Formula :	C6H3(NH2)F2	InChI Key :	ODUZJBKKYBQIBX-UHFFFAOYSA-N
M.W :	129.11	Pubchem ID :	79647
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) :	1.48
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 :	1.93

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:	Danger	Class:	3,6.1
Precautionary Statements:	P501-P261-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P361+P364-P303+P361+P353-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P403+P235-P405	UN#:	1992
Hazard Statements:	H301+H311+H331-H315-H319-H226	Packing Group:	Ⅲ
GHS Pictogram:

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