3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-2-iodonon-2-en-1-ol

• ChemBase ID: 94342
• Molecular Formular: C9H3F14IO
• Molecular Mass: 520.0016348
• Monoisotopic Mass: 519.9005078
• SMILES: FC(C(F)(F)F)(F)C(C(C(F)(F)C(/C(=C(/CO)\I)/F)(F)F)(F)F)(F)F
• Canonical SMILES: OC/C(=C(/C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)/I
• InChI: InChI=1S/C9H3F14IO/c10-3(2(24)1-25)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)23/h25H,1H2
• InChIKey: JIPGTBFJIYIERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-2-iodonon-2-en-1-ol
• IUPAC Traditional name: 3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-2-iodonon-2-en-1-ol
• Synonyms: 2-Iodo-1H,1H,2H-perfluoronon-2-en-1-ol

Database IDs

• MDL Number: MFCD03094133
• PubChem SID: 162080996
• PubChem CID: 71299606

CALCULATED PROPERTIES

• Acid pKa: 13.918223
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.804032
• LogD (pH = 7.4): 4.8040314
• Log P: 4.804032
• Molar Refractivity: 60.7717 cm^3
• Polarizability: 23.22986 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant