1,1-Difluoroacetylacetone

C₅H₆F₂O₂CAS 41739-23-5136.10 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₅H₆F₂O₂
Molar mass: 136.10 g/mol
Exact mass: 136.0336 Da
logP: 0.80Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
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

41739-23-5

SMILES

CC(=O)CC(=O)C(F)F

InChIKey

XUGVULWHXORSOM-UHFFFAOYSA-N

InChI

InChI=1S/C5H6F2O2/c1-3(8)2-4(9)5(6)7/h5H,2H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

1,1-Difluoropentane-2,4-dione

Work with 1,1-Difluoroacetylacetone

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

Acetylacetone123-54-657 % similar 4,4-Difluoro-3-oxobutanoic acid ethyl ester352-24-947 % similar Acetoacetamide5977-14-041 % similar 1,1,1-Trifluoroacetylacetone367-57-740 % similar 6-Methyl-2,4-heptanedione3002-23-139 % similar Fluoroacetone430-51-338 % similar 1,1-Difluoro-2-propanone431-05-038 % similar 2,4-Hexanedione3002-24-238 % similar

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

Same formula

3,3-Difluorocyclobutanecarboxylic acid107496-54-8

Elsewhere

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