2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoic acid

• ChemBase ID: 93600
• Molecular Formular: C8HF15O3
• Molecular Mass: 430.067788
• Monoisotopic Mass: 429.96861719
• SMILES: FC(C(C(C(C(OC(C(F)(F)F)(C(=O)O)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)(OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8HF15O3/c9-2(1(24)25,6(16,17)18)26-8(22,23)5(14,15)3(10,11)4(12,13)7(19,20)21/h(H,24,25)
• InChIKey: JEDHLIXWSMGAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoic acid
• IUPAC Traditional name: 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoic acid
• Synonyms: 2-Perfluoropentoxy-2,3,3,3-tetrafluoropropanoic acid; 2,3,3,3-Tetrafluoro-2-(undecafluoropentoxy)propionic acid

Database IDs

• MDL Number: MFCD04039193
• PubChem SID: 162080285
• PubChem CID: 2782558

CALCULATED PROPERTIES

• Acid pKa: -5.369116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8681171
• LogD (pH = 7.4): 1.8681167
• Log P: 1.9541427
• Molar Refractivity: 44.4732 cm^3
• Polarizability: 17.54713 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive