4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid

• ChemBase ID: 97589
• Molecular Formular: C7H3F9O2
• Molecular Mass: 290.0831488
• Monoisotopic Mass: 289.99893332
• SMILES: FC(F)(F)C(/C=C/C(=O)O)(C(C(F)(F)F)(F)F)F
• Canonical SMILES: OC(=O)/C=C/C(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7H3F9O2/c8-4(6(11,12)13,2-1-3(17)18)5(9,10)7(14,15)16/h1-2H,(H,17,18)
• InChIKey: AYHWXFOMIRCWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid
• IUPAC Traditional name: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid
• Synonyms: 4,5,5,6,6,6-Hexafluoro-4-(trifluoromethyl)hex-2-enoic acid 97%

Database IDs

• MDL Number: MFCD09998169
• PubChem SID: 162084187
• PubChem CID: 5708539

CALCULATED PROPERTIES

• Acid pKa: 1.9430709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11779791
• LogD (pH = 7.4): -0.4000929
• Log P: 3.1242738
• Molar Refractivity: 38.1755 cm^3
• Polarizability: 13.905462 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive