4,5,5,5-tetrafluoro-4-(heptafluoropropoxy)pentanoic acid

• ChemBase ID: 99243
• Molecular Formular: C8H5F11O3
• Molecular Mass: 358.1059352
• Monoisotopic Mass: 358.00630444
• SMILES: O(C(F)(C(F)(F)C(F)(F)F)F)C(C(F)(F)F)(CCC(=O)O)F
• Canonical SMILES: OC(=O)CCC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8H5F11O3/c9-4(6(12,13)14,2-1-3(20)21)22-8(18,19)5(10,11)7(15,16)17/h1-2H2,(H,20,21)
• InChIKey: PBCSXNBWNQQSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-4-(heptafluoropropoxy)pentanoic acid
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-4-(heptafluoropropoxy)pentanoic acid
• Synonyms: 4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)valeric acid; 4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)pentanoic acid

Database IDs

• MDL Number: MFCD00155939
• PubChem SID: 162085529
• PubChem CID: 2776686

CALCULATED PROPERTIES

• Acid pKa: 0.6805343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48113975
• LogD (pH = 7.4): 0.45970562
• Log P: 3.988893
• Molar Refractivity: 44.5518 cm^3
• Polarizability: 16.895046 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant