4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-iodo-10-(trifluoromethyl)undecan-1-ol

• ChemBase ID: 98793
• Molecular Formular: C12H6F19IO
• Molecular Mass: 654.0495708
• Monoisotopic Mass: 653.91599899
• SMILES: FC(C(F)(C(C(C(C(CC(CO)I)(F)F)(F)F)(F)F)(F)F)F)(F)C(C(F)(F)F)(F)C(F)(F)F
• Canonical SMILES: OCC(CC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C12H6F19IO/c13-4(14,1-3(32)2-33)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,33H,1-2H2
• InChIKey: MFHOUSVHHLOPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-iodo-10-(trifluoromethyl)undecan-1-ol
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-iodo-10-(trifluoromethyl)undecan-1-ol
• Synonyms: 3-(Perfluoro-7-methyloctyl)-2-iodopropanol

Database IDs

• CAS Number: 65726-35-4
• MDL Number: MFCD00236078
• PubChem SID: 162085158
• PubChem CID: 2776237

CALCULATED PROPERTIES

• Acid pKa: 14.607741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.2085986
• LogD (pH = 7.4): 7.2085986
• Log P: 7.2085986
• Molar Refractivity: 73.1532 cm^3
• Polarizability: 29.024742 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant