5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid

• ChemBase ID: 100858
• Molecular Formular: C9H5F13O2
• Molecular Mass: 392.1140416
• Monoisotopic Mass: 392.00819626
• SMILES: FC(C(C(F)(F)C(C(F)(F)F)(C(F)(F)F)CCC(=O)O)(F)F)(F)F
• Canonical SMILES: OC(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F13O2/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)2-1-3(23)24/h1-2H2,(H,23,24)
• InChIKey: QOUXPUNWZRSOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155804
• PubChem SID: 162087430
• PubChem CID: 2774849

CALCULATED PROPERTIES

• Acid pKa: -0.89008045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91909087
• LogD (pH = 7.4): 0.9185003
• Log P: 4.4479604
• Molar Refractivity: 47.6298 cm^3
• Polarizability: 17.967604 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive