2,2,2-Trifluoro-1-morpholinoethanone

Introduction

CAS No. :	360-95-2	MDL No. :	MFCD00465461
Formula :	C6H8F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTPCRKXZUFAUIB-UHFFFAOYSA-N
M.W :	183.13	Pubchem ID :	544636
Synonyms :		Chemical Name :	2,2,2-Trifluoro-1-morpholinoethanone

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.13
TPSA :	29.54 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	13.3 mg/ml ; 0.0725 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	40.1 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	23.0 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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

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