4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexanoic acid

• ChemBase ID: 97586
• Molecular Formular: C7H5F9O2
• Molecular Mass: 292.0990288
• Monoisotopic Mass: 292.01458338
• SMILES: FC(F)(F)C(CCC(=O)O)(C(C(F)(F)F)(F)F)F
• Canonical SMILES: OC(=O)CCC(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7H5F9O2/c8-4(6(11,12)13,2-1-3(17)18)5(9,10)7(14,15)16/h1-2H2,(H,17,18)
• InChIKey: IYOGFVCBZQWDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155858
• PubChem SID: 162084184
• PubChem CID: 2775050

CALCULATED PROPERTIES

• Acid pKa: 1.8680739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30621073
• LogD (pH = 7.4): -0.55462885
• Log P: 2.970543
• Molar Refractivity: 37.2362 cm^3
• Polarizability: 14.159863 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive