chempirical

Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate

C11H8F4O3CAS 94695-50-8264.18 g/mol

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Aryl halideEsterKetone

Properties

Molecular formula
C11H8F4O3
Molar mass
264.18 g/mol
Exact mass
264.0410 Da
Melting point
268–269 °C
Boiling point
100 °C (at 0.1 Torr)
logP
2.38Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
94695-50-8
SMILES
CCOC(=O)CC(=O)c1cc(F)c(F)c(F)c1F
InChIKey
KWDVJYLIAJHEOW-UHFFFAOYSA-N
InChI
InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3

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Names and synonyms

6 names
  • Benzenepropanoic acid, 2,3,4,5-tetrafluoro-β-oxo-, ethyl ester
  • Ethyl α-(2,3,4,5-tetrafluorobenzoyl)acetate
  • Ethyl 2,3,4,5-tetrafluorobenzoylacetate
  • Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropionate
  • Ethyl 2-(2,3,4,5-tetrafluorobenzoyl)acetate
  • 3-Oxo-3-(2,3,4,5-tetrafluorophenyl)propionic acid ethyl ester

Work with Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate

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-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate101987-86-477 % similar Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate98349-24-773 % similar Ethyl 2,3,4,5-tetrafluorobenzoate122894-73-963 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-451 % similar Ethyl 2-methyl-β-oxobenzenepropanoate51725-82-750 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-346 % similar Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-045 % similar Ethyl (3,4,5-trimethoxybenzoyl)acetate3044-56-245 % similar

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

Elsewhere

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