3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol

• ChemBase ID: 98786
• Molecular Formular: C13H5F23O
• Molecular Mass: 614.1414736
• Monoisotopic Mass: 613.99731384
• SMILES: FC(C(F)(C(F)(F)C(C(C(C(C(CCO)(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)C(C(F)(F)F)(F)C(F)(F)F
• Canonical SMILES: OCCC(C(C(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)(F)F)(F)F
• InChI: InChI=1S/C13H5F23O/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h37H,1-2H2
• InChIKey: XYNROSMUVBVKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol
• Synonyms: 1H,1H,2H,2H-Perfluoro(11-methyldodecan-1-ol) 98%

Database IDs

• MDL Number: MFCD00153248
• PubChem SID: 162085151
• PubChem CID: 2776212

CALCULATED PROPERTIES

• Acid pKa: 15.763865
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.451586
• LogD (pH = 7.4): 7.451586
• Log P: 7.451586
• Molar Refractivity: 65.1173 cm^3
• Polarizability: 25.728018 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Flammable