5,5,5-Trifluoro-3-oxo-pentanoic Acid Ethyl Ester - CAS 127146-29-6

Catalog:	BB057191
Product Name:	5,5,5-Trifluoro-3-oxo-pentanoic Acid Ethyl Ester
CAS:	127146-29-6
Synonyms:	ethyl 5,5,5-trifluoro-3-oxopentanoate; 5,5,5-TRIFLUORO-3-OXO-PENTANOIC ACID ETHYL ESTER; Pentanoic acid, 5,5,5-trifluoro-3-oxo-, ethyl ester; ethyl trifluoromethylacetoacetate; 5,?5,?5-?Trifluoro-?3-?oxo-?pentanoic acid ethyl ester; ethyl (trifluoromethyl)acetoacetate

Technical Data

IUPAC Name:	ethyl 5,5,5-trifluoro-3-oxopentanoate
Description:	5,5,5-Trifluoro-3-oxo-pentanoic Acid Ethyl Ester is a useful research chemical compound used in the preparation of arylquinoline derivatives as dual FABP inhibitors.
Molecular Weight:	198.1
Molecular Formula:	C7H9F3O3
Canonical SMILES:	CCOC(=O)CC(=O)CC(F)(F)F
InChI:	InChI=1S/C7H9F3O3/c1-2-13-6(12)3-5(11)4-7(8,9)10/h2-4H2,1H3
InChI Key:	DMWAVAOXEHOQME-UHFFFAOYSA-N
References:	Ceccarelli, S. M., et al. PCT Int. Appl. WO 2013064465, 211, (2013).

Complexity:	198
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.05037863
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.05037863
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3