2-Nitro-4-trifluoromethyl-benzoyl chloride

Introduction

CAS No. :	81108-81-8	MDL No. :	MFCD07777203
Formula :	C8H3ClF3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QCYUKTBJHGSJBC-UHFFFAOYSA-N
M.W :	253.56	Pubchem ID :	14323524
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.45
TPSA :	62.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.175 mg/ml ; 0.00069 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0606 mg/ml ; 0.000239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.148 mg/ml ; 0.000583 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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