chempirical

1,1,1,2,4,5,5,5-Octafluoro-2,4-bis(trifluoromethyl)-3-pentanone

C7F14OCAS 813-44-5366.05 g/mol

Open in Covalent MOL file
OFFFFFFFFFFFFFF
Alkyl halideKetone

Properties

Molecular formula
C7F14O
Molar mass
366.05 g/mol
Exact mass
365.9726 Da
Boiling point
71–72 °C
logP
4.22Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
813-44-5
SMILES
O=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIKey
GRVMOMUDALILLH-UHFFFAOYSA-N
InChI
InChI=1S/C7F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21

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

Names and synonyms

5 names
  • 3-Pentanone, 1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)-
  • Perfluoroisopropyl ketone
  • Perfluorodiisopropyl ketone
  • Perfluorobis(isopropyl) ketone
  • Tetradecafluoro-2,4-dimethylpentan-3-one

Work with 1,1,1,2,4,5,5,5-Octafluoro-2,4-bis(trifluoromethyl)-3-pentanone

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Perfluoro(2-methyl-3-pentanone)756-13-870 % similar Methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate680-05-744 % similar 1,3-Dichlorotetrafluoroacetone127-21-936 % similar Hexafluoroacetone trihydrate34202-69-236 % similar 1,1,3,3-Tetrachloro-1,3-difluoro-2-propanone79-51-636 % similar 1,1,1-Trichloro-3,3,3-trifluoro-2-propanone758-42-933 % similar Pentafluoropropionic anhydride356-42-332 % similar Perfluoropropionic acid422-64-032 % similar

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

Elsewhere

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