2,2,2-Trifluoro-N-methoxy-N-methylacetamide

Introduction

CAS No. :	104863-67-4	MDL No. :	MFCD00077565
Formula :	C4H6F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDBJZZTZYKUFFK-UHFFFAOYSA-N
M.W :	157.09	Pubchem ID :	2782382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.71
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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	10.5 mg/ml ; 0.0666 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	12.6 mg/ml ; 0.0803 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	44.0 mg/ml ; 0.28 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	1992
Hazard Statements:	H225-H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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