14719-21-2 2,2,2-Trifluoro-N-(prop-2-yn-1-yl)acetamide

Introduction

CAS No. :	14719-21-2	MDL No. :	MFCD14638370
Formula :	C5H4F3NO	Boiling Point :	-
Linear Structure Formula :	CF3C(O)NHCH2CCH	InChI Key :	GAUSMJHDHCSZOX-UHFFFAOYSA-N
M.W :	151.09	Pubchem ID :	11094805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.5
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	13.0 mg/ml ; 0.0863 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	16.5 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	8.75 mg/ml ; 0.0579 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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