2-Fluoro-4-nitro-1-(trifluoromethyl)benzene

Introduction

CAS No. :	69411-67-2	MDL No. :	MFCD07782060
Formula :	C7H3F4NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYKVQPNHGFUXBS-UHFFFAOYSA-N
M.W :	209.10	Pubchem ID :	14941411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.22
TPSA :	45.82 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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.187 mg/ml ; 0.000896 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.092 mg/ml ; 0.00044 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.235 mg/ml ; 0.00112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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