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

• ChemBase ID: 99336
• Molecular Formular: C6H5F7O2
• Molecular Mass: 242.0915224
• Monoisotopic Mass: 242.01777694
• SMILES: FC(F)(C(C(F)(F)F)(F)CCC(=O)O)F
• Canonical SMILES: OC(=O)CCC(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H5F7O2/c7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h1-2H2,(H,14,15)
• InChIKey: ZKMKCYOZMOVHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid
• Synonyms: 4,5,5,5-Tetrafluoro-4-(trifluoromethyl)valeric acid; 4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pentanoic acid 97%

Database IDs

• CAS Number: 243139-62-0
• MDL Number: MFCD00155991
• PubChem SID: 162085609
• PubChem CID: 2776799

CALCULATED PROPERTIES

• Acid pKa: 2.6713362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.48053133
• LogD (pH = 7.4): -1.2329553
• Log P: 2.2699003
• Molar Refractivity: 32.5682 cm^3
• Polarizability: 12.268888 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive