chempirical

1,1,1-Trifluoro-6-methyl-2,4-heptanedione

C8H11F3O2CAS 461-92-7196.17 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
Density
1.13 g/mL
Boiling point
78 °C (at 64 Torr)
logP
2.12Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
461-92-7
SMILES
CC(C)CC(=O)CC(=O)C(F)(F)F
InChIKey
XWBVTGFPQXBNOZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • 2,4-Heptanedione, 1,1,1-trifluoro-6-methyl-
  • Trifluoroacetylisovalerylmethane
  • Isovaleryltrifluoroacetone
  • Trifluoroacetylisovaleroylmethane
  • NSC 42614
  • 1,1,1-Trifluoro-6-methylheptan-2,4-dione

Work with 1,1,1-Trifluoro-6-methyl-2,4-heptanedione

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

2,2,7-Trimethyl-3,5-octanedione69725-37-767 % similar Isobutyl ketone108-83-852 % similar Hexafluoroacetylacetone1522-22-152 % similar 6-Methyl-2,4-heptanedione3002-23-150 % similar 1,1,1-Trifluoroacetylacetone367-57-747 % similar 2,6,8-Trimethyl-4-nonanone123-18-241 % similar Ethyl 4,4,4-trifluoroacetoacetate372-31-641 % similar 3-Bromo-1,1,1-trifluoro-2-propanone431-35-638 % 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-5,5-dimethyl-2,4-hexanedione22767-90-4 4-(Trifluoromethyl)cyclohexanecarboxylic acid95233-30-0

Elsewhere

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