chempirical

Ethyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

C12H11F3O3CAS 89424-17-9260.21 g/mol

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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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
89424-17-9
SMILES
CCOC(=O)CC(=O)C1=CC=CC=C1C(F)(F)F
InChIKey
KMPAHDWULITWIH-UHFFFAOYSA-N
InChI
InChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-5-3-4-6-9(8)12(13,14)15/h3-6H,2,7H2,1H3

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Names and synonyms

1 names
  • 3-Oxo-3-(2-trifluoromethylphenyl)propionic acid ethyl ester

Work with Ethyl 3-oxo-3-[2-(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

Methyl β-oxo-2-(trifluoromethyl)benzenepropanoate212755-77-671 % similar 3-(2-Fluoro-phenyl)-3-oxo-propionic acid ethyl ester1479-24-967 % similar Ethyl o-(trifluoromethyl)benzoate577-62-866 % similar Ethyl 2-methyl-β-oxobenzenepropanoate51725-82-764 % similar Ethyl 3-(naphthalen-8-yl)-3-oxopropanoate62071-76-561 % similar 2-(Trifluoromethyl)propiophenone16185-96-960 % similar Ethyl benzoylacetate94-02-059 % similar Ethyl 3-(2-furyl)-3-oxopropanoate615-09-853 % similar

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

Same formula

Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-0 Ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate1717-42-6

Elsewhere

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