chempirical

Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate

C11H9F3O3CAS 769195-26-8246.19 g/mol

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Aryl halideEsterKetone

Properties

Molecular formula
C11H9F3O3
Molar mass
246.19 g/mol
Exact mass
246.0504 Da
logP
1.78Crippen 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
769195-26-8
SMILES
COC(=O)CC(=O)CC1=CC(=C(C=C1F)F)F
InChIKey
XDQLWVSUKUDAEO-UHFFFAOYSA-N
InChI
InChI=1S/C11H9F3O3/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5H,2,4H2,1H3

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Names and synonyms

1 names
  • 3-Oxo-4-(2,4,5-trifluoro-phenyl)-butyric acid methyl ester

Work with Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate

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

1,5-Dimethyl 3-oxopentanedioate1830-54-250 % similar Methyl 3-oxopentanoate30414-53-049 % similar Methyl 2-fluorophenylacetate57486-67-648 % similar (2,4,5-Trifluorophenyl)acetic acid209995-38-045 % similar Dimethyl 3-oxohexanedioate5457-44-345 % similar Methyl 4-chloroacetoacetate32807-28-644 % similar Methyl 4-methoxyacetoacetate41051-15-444 % similar Methyl 3-oxohexanoate30414-54-143 % similar

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

Same formula

Methyl β-oxo-2-(trifluoromethyl)benzenepropanoate212755-77-6 Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate98349-24-7

Elsewhere

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