3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptan-2-ol

• ChemBase ID: 98287
• Molecular Formular: C7H5F11O
• Molecular Mass: 314.0964352
• Monoisotopic Mass: 314.0164752
• SMILES: OC(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)C
• Canonical SMILES: CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C7H5F11O/c1-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h2,19H,1H3
• InChIKey: QOYNEVFKTZVANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptan-2-ol
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptan-2-ol
• Synonyms: 3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-2-ol

Database IDs

• MDL Number: MFCD08460482
• PubChem SID: 162084733
• PubChem CID: 18994450

CALCULATED PROPERTIES

• Acid pKa: 12.616601
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.655665
• LogD (pH = 7.4): 3.6556623
• Log P: 3.6556652
• Molar Refractivity: 36.8022 cm^3
• Polarizability: 14.251561 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true