2-Chloro-N-(2,2,2-trifluoroethyl)acetamide

Introduction

CAS No. :	170655-44-4	MDL No. :	MFCD03984449
Formula :	C4H5ClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRIXZMVHMMALGW-UHFFFAOYSA-N
M.W :	175.54	Pubchem ID :	2369607
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.33
TPSA :	29.1 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.94 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	5.67 mg/ml ; 0.0323 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.14 mg/ml ; 0.00647 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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