5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoic acid

• ChemBase ID: 99019
• Molecular Formular: C7H5F9O2
• Molecular Mass: 292.0990288
• Monoisotopic Mass: 292.01458338
• SMILES: OC(=O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H5F9O2/c8-5(9,10)4(6(11,12)13,7(14,15)16)2-1-3(17)18/h1-2H2,(H,17,18)
• InChIKey: KLCHKVPLFZBIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoic acid
• IUPAC Traditional name: 5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoic acid
• Synonyms: 4,4-Bis(trifluoromethyl)-5,5,5-trifluoropentanoic acid

Database IDs

• MDL Number: MFCD00156043
• PubChem SID: 162085321
• PubChem CID: 2773250

CALCULATED PROPERTIES

• Acid pKa: 1.8183689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25130445
• LogD (pH = 7.4): -0.47895935
• Log P: 3.046675
• Molar Refractivity: 38.2938 cm^3
• Polarizability: 14.165118 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-83°C

Safety Information

• Storage Warning: Corrosive