Ethyl 3,3,3-trifluoropropanoate

Introduction

CAS No. :	352-23-8	MDL No. :	MFCD01348113
Formula :	C5H7F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMDMKDPUFQNVSH-UHFFFAOYSA-N
M.W :	156.10	Pubchem ID :	2782349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.63
TPSA :	26.3 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.85 mg/ml ; 0.0311 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	3.18 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.59 mg/ml ; 0.023 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Danger	Class:	3
Precautionary Statements:	P233-P210-P280-P305+P351+P338	UN#:	3272
Hazard Statements:	H319-H225-H335-H315	Packing Group:	Ⅱ
GHS Pictogram:

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