chempirical

3-Bromo-1,1,1-trifluoro-2-propanone

C3H2BrF3OCAS 431-35-6190.95 g/mol

Open in Covalent MOL file
OBrFFF
Alkyl halideKetone

Properties

Molecular formula
C3H2BrF3O
Molar mass
190.95 g/mol
Exact mass
189.9241 Da
Boiling point
84.7 °C (at 743.8 Torr)
logP
1.51Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
431-35-6
SMILES
O=C(CBr)C(F)(F)F
InChIKey
ONZQYZKCUHFORE-UHFFFAOYSA-N
InChI
InChI=1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2

Weigh it out

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

Names and synonyms

12 names
  • 2-Propanone, 3-bromo-1,1,1-trifluoro-
  • Bromotrifluoro-2-propanone
  • 1,1,1-Trifluoro-3-bromoacetone
  • 3-Bromo-1,1,1-trifluoropropanone
  • 3,3,3-Trifluorobromoacetone
  • 3-Bromo-1,1,1-trifluoroacetone
  • 1,1,1-Trifluoro-3-bromopropanone
  • 1-Bromo-3,3,3-trifluoro-2-propanone
  • Bromotrifluoroacetone
  • Bromomethyl trifluoromethyl ketone
  • 1,1,1-Trifluoro-3-bromo-2-propanone
  • 1-Bromo-3,3,3-trifluoroacetone

Work with 3-Bromo-1,1,1-trifluoro-2-propanone

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 Bromopinacolone5469-26-152 % similar 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-446 % similar 1,1,1-Trifluoroacetylacetone367-57-744 % similar Adamantyl bromomethyl ketone5122-82-743 % similar 1,1,1-Trifluoro-3-phenyl-2-propanone350-92-540 % similar Ethyl 4,4,4-trifluoroacetoacetate372-31-638 % similar 1,1,1-Trifluoro-6-methyl-2,4-heptanedione461-92-738 % similar

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

Elsewhere

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