3-[2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)cyclopentyl]propanoic acid

• ChemBase ID: 99715
• Molecular Formular: C9H5F11O2
• Molecular Mass: 354.1172352
• Monoisotopic Mass: 354.01138982
• SMILES: FC1(C(CCC(=O)O)(C(F)(F)F)C(F)(F)C(C1(F)F)(F)F)F
• Canonical SMILES: OC(=O)CCC1(C(F)(F)F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H5F11O2/c10-5(11)4(9(18,19)20,2-1-3(21)22)6(12,13)8(16,17)7(5,14)15/h1-2H2,(H,21,22)
• InChIKey: YXUKJTXFRUHNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)cyclopentyl]propanoic acid
• IUPAC Traditional name: 3-[2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)cyclopentyl]propanoic acid
• Synonyms: 3-Perfluoro(1-methylcyclopent-1-yl)propionic acid; 3-[Octafluoro-1-(trifluoromethyl)cyclopentyl]propionic acid

Database IDs

• MDL Number: MFCD00155905
• PubChem SID: 162085972
• PubChem CID: 2775895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2661529
• LogD (pH = 7.4): 0.23842598
• Log P: 3.7675283
• Molar Refractivity: 44.0966 cm^3
• Polarizability: 17.08295 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 0.79559076

PROPERTIES

Safety Information

• Storage Warning: Corrosive