chempirical

Methyl β-oxo-2-(trifluoromethyl)benzenepropanoate

C11H9F3O3CAS 212755-77-6246.19 g/mol

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Alkyl halideEsterKetone

Properties

Molecular formula
C11H9F3O3
Molar mass
246.19 g/mol
Exact mass
246.0504 Da
logP
2.45Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
212755-77-6
SMILES
COC(=O)CC(=O)c1ccccc1C(F)(F)F
InChIKey
CPAGQMQGVDEFOB-UHFFFAOYSA-N
InChI
InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-4-2-3-5-8(7)11(12,13)14/h2-5H,6H2,1H3

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Names and synonyms

3 names
  • Benzenepropanoic acid, β-oxo-2-(trifluoromethyl)-, methyl ester
  • Methyl 2-[2-(trifluoromethyl)benzoyl]acetate
  • Methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

Work with Methyl β-oxo-2-(trifluoromethyl)benzenepropanoate

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

1-[2-(Trifluoromethyl)phenyl]ethanone17408-14-951 % similar Ethyl o-(trifluoromethyl)benzoate577-62-850 % similar Methyl 4-fluoro-β-oxobenzenepropanoate63131-29-349 % similar 2-(Trifluoromethyl)benzoyl chloride312-94-746 % similar 2-(Trifluoromethyl)benzoic acid433-97-646 % similar 1-[2-Fluoro-3-(trifluoromethyl)phenyl]-1-propanone207986-23-046 % similar Methyl β-oxo-3-pyridinepropanoate54950-20-846 % similar Methyl 4-methoxy-β-oxobenzenepropanoate22027-50-545 % similar

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

Same formula

Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate98349-24-7

Elsewhere

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