chempirical

4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione

C10H5F7O2SCAS 559-94-4322.20 g/mol

Open in Covalent MOL file
OOFFFFFFFS
Alkyl halideKetone

Properties

Molecular formula
C10H5F7O2S
Molar mass
322.20 g/mol
Exact mass
321.9898 Da
logP
3.72Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Identifiers

CAS number
559-94-4
SMILES
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cccs1
InChIKey
QHOQGOZSTQAYRH-UHFFFAOYSA-N
InChI
InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2

Weigh it out

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

Names and synonyms

5 names
  • 1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-
  • 2-Thenoyl(perfluorobutyryl)methane
  • NSC 405713
  • NSC 405715
  • NSC 9187

Work with 4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-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

Thenoyltrifluoroacetone326-91-066 % similar 6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedione17587-22-347 % similar 2-Bromo-1-(thiophen-2-yl)ethan-1-one10531-41-644 % similar 1-(2-Thienyl)-1-propanone13679-75-944 % similar 1-(2-Thienyl)-1-butanone5333-83-542 % similar γ-Oxo-2-thiophenebutanoic acid4653-08-140 % similar 3-Dimethylamino-1-(2-thienyl)-1-propanone hydrochloride5424-47-538 % similar 4,4,4-Trifluoro-1-phenyl-1,3-butanedione326-06-736 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook