1,1,1,2,4,5,6,7,7,7-decafluoro-2,6-bis(trifluoromethyl)hept-4-en-3-one

• ChemBase ID: 94660
• Molecular Formular: C9F16O
• Molecular Mass: 428.0701512
• Monoisotopic Mass: 427.96936614
• SMILES: FC(C(F)(/C(=C(/C(=O)C(C(F)(F)F)(F)C(F)(F)F)\F)/F)C(F)(F)F)(F)F
• Canonical SMILES: F/C(=C(\C(C(F)(F)F)(C(F)(F)F)F)/F)/C(=O)C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C9F16O/c10-1(2(11)4(12,6(14,15)16)7(17,18)19)3(26)5(13,8(20,21)22)9(23,24)25
• InChIKey: LHQQPWDNJJTKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,4,5,6,7,7,7-decafluoro-2,6-bis(trifluoromethyl)hept-4-en-3-one
• IUPAC Traditional name: 1,1,1,2,4,5,6,7,7,7-decafluoro-2,6-bis(trifluoromethyl)hept-4-en-3-one
• Synonyms: Perfluoro(2,6-dimethylhept-4-en-2-one; Decafluoro-2,6-bis(trifluoromethyl)-4-hepten-3-one 97%

Database IDs

• MDL Number: MFCD09998073
• PubChem SID: 162081314
• PubChem CID: 2736745

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.728237
• LogD (pH = 7.4): 4.728237
• Log P: 4.728237
• Molar Refractivity: 48.0096 cm^3
• Polarizability: 17.559654 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant