5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid

• ChemBase ID: 93324
• Molecular Formular: C9H3F13O2
• Molecular Mass: 390.0981616
• Monoisotopic Mass: 389.9925462
• SMILES: FC(C(C(C(/C=C/C(=O)O)(C(F)(F)F)C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)/C=C/C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3F13O2/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)2-1-3(23)24/h1-2H,(H,23,24)
• InChIKey: VMBSSRTXPFBWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid
• IUPAC Traditional name: 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid
• Synonyms: 4,4-Bis(trifluoromethyl)-2H,3H-heptafluoroheptenoic acid

Database IDs

• MDL Number: MFCD00155805
• PubChem SID: 162080009
• PubChem CID: 5708501

CALCULATED PROPERTIES

• Acid pKa: -0.792083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91706556
• LogD (pH = 7.4): 0.9163257
• Log P: 4.445784
• Molar Refractivity: 48.7231 cm^3
• Polarizability: 17.714514 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive