chempirical

1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione

C11H9F3O2CAS 720-94-5230.19 g/mol

Open in Covalent MOL file
OOFFF
Alkyl halideKetone

Properties

Molecular formula
C11H9F3O2
Molar mass
230.19 g/mol
Exact mass
230.0555 Da
Melting point
44–45 °C
logP
2.70Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
720-94-5
SMILES
Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIKey
WRZMHTIRFOFFPY-UHFFFAOYSA-N
InChI
InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

9 names
  • 1,3-Butanedione, 4,4,4-trifluoro-1-(4-methylphenyl)-
  • 1,3-Butanedione, 4,4,4-trifluoro-1-p-tolyl-
  • 4,4,4-Trifluoro-1-(4-methylphenyl)-1,3-butanedione
  • 1,1,1-Trifluoro-4-(4-methylphenyl)-2,4-butanedione
  • 4-(4-Methylphenyl)-1,1,1-trifluorobutane-2,4-dione
  • (4-Methylbenzoyl)trifluoroacetone
  • 4-Methyl-1-(4,4,4-trifluoro-3-oxobutanoyl)benzene
  • 4,4,4-Trifluoro-1-(p-tolyl)butane-1,3-dione
  • 4,4,4-Trifluoro-1-(p-tolyl)butan-1,3-dione

Work with 1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione

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

4,4,4-Trifluoro-1-phenyl-1,3-butanedione326-06-768 % similar 4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione893-33-457 % similar 4′-Methylpropiophenone5337-93-951 % similar 2-Chloro-1-(4-methylphenyl)ethanone4209-24-950 % similar 4-Methylphenacyl bromide619-41-050 % similar 4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione326-90-949 % similar Thenoyltrifluoroacetone326-91-049 % similar 1-(4-Methylphenyl)-1-butanone4160-52-549 % similar

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

Elsewhere

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