1-Nitro-4-(trifluoromethyl)benzene

Introduction

CAS No. :	402-54-0	MDL No. :	MFCD00007358
Formula :	C7H4F3NO2	Boiling Point :	-
Linear Structure Formula :	(CF3)C6H4NO2	InChI Key :	XKYLCLMYQDFGKO-UHFFFAOYSA-N
M.W :	191.11	Pubchem ID :	9821
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.27
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	2.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.276 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.132 mg/ml ; 0.000693 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.411 mg/ml ; 0.00215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P284-P301+P310-P305+P351+P338-P310	UN#:	3431
Hazard Statements:	H301-H315-H319-H330-H335	Packing Group:	Ⅱ
GHS Pictogram:

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