3-(Difluoromethyl)-2-fluoroaniline

Introduction

CAS No. :	1784796-42-4	MDL No. :	MFCD28516613
Formula :	C7H6F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTXRFVFAIHPWAI-UHFFFAOYSA-N
M.W :	161.12	Pubchem ID :	19709782
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 :	1.0
Molar Refractivity :	35.87
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.625 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.19 mg/ml ; 0.00739 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.197 mg/ml ; 0.00122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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