chempirical

4,4-Difluoro-3-oxobutanoic acid ethyl ester

C6H8F2O3CAS 352-24-9166.12 g/mol

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Alkyl halideEsterKetone

Properties

Molecular formula
C6H8F2O3
Molar mass
166.12 g/mol
Exact mass
166.0442 Da
Boiling point
162 °C
logP
0.77Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
352-24-9
SMILES
CCOC(=O)CC(=O)C(F)F
InChIKey
CBDPWKVOPADMJC-UHFFFAOYSA-N
InChI
InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3

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Names and synonyms

7 names
  • Butanoic acid, 4,4-difluoro-3-oxo-, ethyl ester
  • Acetoacetic acid, 4,4-difluoro-, ethyl ester
  • Ethyl 4,4-difluoroacetoacetate
  • Ethyl 4,4-difluoro-3-oxobutanoate
  • Ethyl 4,4-difluoro-3-oxobutyrate
  • 4,4-Difluoro-3-oxo-butyric acid ethyl ester
  • 4,4-Difluoroacetoacetic acid ethyl ester

Work with 4,4-Difluoro-3-oxobutanoic acid ethyl ester

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 3-cyclopropyl-3-oxopropanoate24922-02-965 % similar Diethyl malonate105-53-359 % similar Diethyl 1,3-acetonedicarboxylate105-50-053 % similar Ethyl difluoroacetate454-31-952 % similar Ethyl 4,4,4-trifluoroacetoacetate372-31-649 % similar Monoethyl malonate1071-46-148 % similar Ethyl 3-chloro-3-oxopropanoate36239-09-548 % similar Ethyl 3-oxopentanoate4949-44-448 % similar

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

Elsewhere

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