4-Fluoro-2-nitro-6-(trifluoromethyl)aniline

Introduction

CAS No. :	344-29-6	MDL No. :	MFCD03094266
Formula :	C7H4F4N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOQNQGVENLOUBD-UHFFFAOYSA-N
M.W :	224.11	Pubchem ID :	223097
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.63
TPSA :	71.84 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.205 mg/ml ; 0.000917 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0382 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.573 mg/ml ; 0.00256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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