1,1,2,2,3,3,4,4-octafluoro-5-{[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}pentane

• ChemBase ID: 95976
• Molecular Formular: C11H8F16O2
• Molecular Mass: 476.1544712
• Monoisotopic Mass: 476.02688102
• SMILES: FC(C(C(F)F)(F)F)(C(F)(F)COCOCC(C(C(C(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(COCOCC(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11H8F16O2/c12-4(13)8(20,21)10(24,25)6(16,17)1-28-3-29-2-7(18,19)11(26,27)9(22,23)5(14)15/h4-5H,1-3H2
• InChIKey: WRQVEYLQVQPLKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4-octafluoro-5-{[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}pentane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4-octafluoro-5-{[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}pentane
• Synonyms: 1,1,2,2,3,3,4,4-octafluoro-5-{[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}pentane

Database IDs

• MDL Number: MFCD00101850
• PubChem SID: 162082625
• PubChem CID: 618624

CALCULATED PROPERTIES

• Acid pKa: 19.488518
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3242025
• LogD (pH = 7.4): 5.3242025
• Log P: 5.3242025
• Molar Refractivity: 55.9943 cm^3
• Polarizability: 22.290257 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false