3,4-Difluoro-N-methylaniline

Introduction

CAS No. :	138563-54-9	MDL No. :	MFCD11152726
Formula :	C7H7F2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SULGSLUIIZBEEN-UHFFFAOYSA-N
M.W :	143.13	Pubchem ID :	20097109
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.66
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.345 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.727 mg/ml ; 0.00508 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0611 mg/ml ; 0.000427 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P210-P261-P264-P270-P271-P272-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2922
Hazard Statements:	H227-H301-H315-H317-H318-H335-H412	Packing Group:	Ⅲ
GHS Pictogram:

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