N-Allyl-2,2,2-trifluoroacetamide

Introduction

CAS No. :	383-65-3	MDL No. :	MFCD00780948
Formula :	C5H6F3NO	Boiling Point :	No data available
Linear Structure Formula :	CH2CHCH2NHC(O)CF3	InChI Key :	UFPBWCBCUAYIIW-UHFFFAOYSA-N
M.W :	153.10	Pubchem ID :	558569
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.87
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	6.93 mg/ml ; 0.0453 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	4.72 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	3.84 mg/ml ; 0.0251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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