1,1,1-Trifluorobutan-2-one

C₄H₅F₃OCAS 381-88-4126.08 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₄H₅F₃O
Molar mass: 126.08 g/mol
Exact mass: 126.0292 Da
logP: 1.53Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Identifiers

CAS number

381-88-4

SMILES

CCC(=O)C(F)(F)F

InChIKey

QBVHMPFSDVNFAY-UHFFFAOYSA-N

InChI

InChI=1S/C4H5F3O/c1-2-3(8)4(5,6)7/h2H2,1H3

Weigh it out

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

Names and synonyms

1 names

1,1,1-Trifluoro-2-butanone

Work with 1,1,1-Trifluorobutan-2-one

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

Hexafluoroacetylacetone1522-22-157 % similar 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-452 % similar 1,1,1-Trifluoroacetylacetone367-57-750 % similar 3-Bromo-1,1,1-trifluoro-2-propanone431-35-650 % similar Ethyl 4,4,4-trifluoroacetoacetate372-31-647 % similar 1,1,1-Trifluoro-6-methyl-2,4-heptanedione461-92-742 % similar Isopropyl 4,4,4-trifluoroacetoacetate175230-50-941 % similar 1,1,1-Trifluoro-3-phenyl-2-propanone350-92-540 % similar

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

Same formula

4,4,4-Trifluorobutan-2-one2366-70-3 Fluroxene406-90-6 4,4,4-Trifluoro-2-buten-1-ol674-53-3

Elsewhere

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