4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethyl)pent-2-en-1-ol

• ChemBase ID: 93597
• Molecular Formular: C6H4F7IO
• Molecular Mass: 351.9886524
• Monoisotopic Mass: 351.91951029
• SMILES: FC(C(F)(F)F)(/C=C(/CO)\I)C(F)(F)F
• Canonical SMILES: OC/C(=C/C(C(F)(F)F)(C(F)(F)F)F)/I
• InChI: InChI=1S/C6H4F7IO/c7-4(5(8,9)10,6(11,12)13)1-3(14)2-15/h1,15H,2H2
• InChIKey: RLTYZSOFMJFAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethyl)pent-2-en-1-ol
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethyl)pent-2-en-1-ol
• Synonyms: 4,5,5,5-Tetrafluoro-4-trifluoromethyl-2-ioodopent-2-ene-1-ol

Database IDs

• MDL Number: MFCD04039190
• PubChem SID: 162080282
• PubChem CID: 5709621

CALCULATED PROPERTIES

• Acid pKa: 14.089487
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6650195
• LogD (pH = 7.4): 2.6650195
• Log P: 2.6650195
• Molar Refractivity: 46.914 cm^3
• Polarizability: 17.42468 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant