4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid

• ChemBase ID: 99339
• Molecular Formular: C6H3F7O2
• Molecular Mass: 240.0756424
• Monoisotopic Mass: 240.00212688
• SMILES: FC(F)(C(C(F)(F)F)(F)/C=C/C(=O)O)F
• Canonical SMILES: OC(=O)/C=C/C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H3F7O2/c7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h1-2H,(H,14,15)
• InChIKey: PRHNILJSRYVRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid
• Synonyms: 4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pent-2-en-1-oic acid

Database IDs

• MDL Number: MFCD09998187
• PubChem SID: 162085612
• PubChem CID: 5708733

CALCULATED PROPERTIES

• Acid pKa: 2.7344005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2736966
• LogD (pH = 7.4): -1.075209
• Log P: 2.4236312
• Molar Refractivity: 33.5075 cm^3
• Polarizability: 12.013437 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Corrosive