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

C₁₂H₁₁F₃O₃CAS 1717-42-6260.21 g/mol

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Alkyl halide Ester Ketone

Properties

Molecular formula: C₁₂H₁₁F₃O₃
Molar mass: 260.21 g/mol
Exact mass: 260.0660 Da
logP: 2.84Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Identifiers

CAS number

1717-42-6

SMILES

CCOC(=O)CC(=O)C1=CC(=CC=C1)C(F)(F)F

InChIKey

YCHPVUWFIZXXPI-UHFFFAOYSA-N

InChI

InChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3

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Names and synonyms

1 names

3-Oxo-3-(3-trifluoromethylphenyl)propionic acid ethyl ester

Work with Ethyl 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-(trifluoromethyl)benzoate76783-59-066 % similar Ethyl 3-nitro-β-oxobenzenepropanoate52119-38-760 % similar 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone2003-10-356 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-454 % similar 2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone128306-96-753 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-352 % similar Ethyl 4-bromo-β-oxobenzenepropanoate26510-95-251 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-650 % 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

Elsewhere

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