chempirical

Methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate

C11H9F3O3CAS 93618-66-7246.19 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

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
93618-66-7
SMILES
COC(=O)CC(=O)C1=CC(=CC=C1)C(F)(F)F
InChIKey
RPRMYRPHNDGZOY-UHFFFAOYSA-N
InChI
InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3

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Names and synonyms

1 names
  • Methyl 3-(trifluoromethyl)benzoylacetate

Work with Methyl 3-oxo-3-[3-(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-oxo-3-[3-(trifluoromethyl)phenyl]propanoate1717-42-673 % similar 3'-(Trifluoromethyl)propiophenone1533-03-562 % similar Methyl 3-(trifluoromethyl)benzoate2557-13-362 % similar 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone2003-10-358 % similar 2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone128306-96-755 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-554 % similar Methyl 4-fluoro-β-oxobenzenepropanoate63131-29-352 % similar Methyl β-oxo-3-pyridinepropanoate54950-20-852 % similar

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

Same formula

Methyl 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate212755-77-6 Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate769195-26-8 Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate98349-24-7

Elsewhere

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