1-(Difluoromethyl)-2-nitrobenzene

Introduction

CAS No. :	64747-65-5	MDL No. :	MFCD23382510
Formula :	C7H5F2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QQJFTEZEGZZSFV-UHFFFAOYSA-N
M.W :	173.12	Pubchem ID :	20140490
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.33
TPSA :	45.82 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.298 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.117 mg/ml ; 0.000676 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.72 mg/ml ; 0.00416 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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