chempirical

Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate

C12H11F3O3CAS 106263-53-0260.21 g/mol

Open in Covalent MOL file
OOOFFF
Alkyl halideEsterKetone

Properties

Molecular formula
C12H11F3O3
Molar mass
260.21 g/mol
Exact mass
260.0660 Da
logP
2.84Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
106263-53-0
SMILES
CCOC(=O)CC(=O)C1=CC=C(C=C1)C(F)(F)F
InChIKey
HVHVSJPSNQIPEM-UHFFFAOYSA-N
InChI
InChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 3-Oxo-3-(4-trifluoromethylphenyl)propionic acid ethyl ester

Work with Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-873 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-468 % similar Ethyl 4-bromo-β-oxobenzenepropanoate26510-95-263 % similar Ethyl 4-trifluoromethylbenzoate583-02-863 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-662 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-361 % similar Ethyl (4-nitrobenzoyl)acetate838-57-357 % similar 2-Bromo-1-[4-(trifluoromethyl)phenyl]ethanone383-53-951 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook