chempirical

1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione

C8H11F3O2CAS 22767-90-4196.17 g/mol

Open in Covalent MOL file
OOFFF
Alkyl halideKetone

Properties

Molecular formula
C8H11F3O2
Molar mass
196.17 g/mol
Exact mass
196.0711 Da
Boiling point
39–41 °C (at 17 Torr)
logP
2.12Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
22767-90-4
SMILES
CC(C)(C)C(=O)CC(=O)C(F)(F)F
InChIKey
BVPKYBMUQDZTJH-UHFFFAOYSA-N
InChI
InChI=1S/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3

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

Names and synonyms

9 names
  • 2,4-Hexanedione, 1,1,1-trifluoro-5,5-dimethyl-
  • (Trifluoroacetyl)pivaloylmethane
  • Pivaloyltrifluoroacetone
  • 1,1,1-Trifluoro-5,5-dimethylhexane-2,4-dione
  • 2,4-Pentanedione, 1,1,1-trifluoro-5,5,5-trimethyl-
  • 6,6,6-Trifluoro-2,2-dimethyl-3,5-hexanedione
  • 1,1,1-Trifluoro-3-pivaloylacetone
  • 5,5-Dimethyl-1,1,1-trifluorohexane-2,4-dione
  • 1,1,1-Trifluoro-5,5-dimethylhexan-2,4-dione

Work with 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione

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

Hexafluoroacetylacetone1522-22-175 % similar 2,2,6,6-Tetramethyl-3,5-heptanedione1118-71-470 % similar 1,1,1-Trifluoroacetylacetone367-57-758 % similar 6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedione17587-22-353 % similar Ethyl 4,4,4-trifluoroacetoacetate372-31-648 % similar 3-Bromo-1,1,1-trifluoro-2-propanone431-35-646 % similar Methyl 4,4-dimethyl-3-oxopentanoate55107-14-745 % similar 1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione720-94-543 % similar

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

Same formula

4-(Trifluoromethyl)cyclohexanecarboxylic acid133261-33-3 1,1,1-Trifluoro-6-methyl-2,4-heptanedione461-92-7 4-(Trifluoromethyl)cyclohexanecarboxylic acid95233-30-0

Elsewhere

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