3,4,4,5,5,5-hexafluoro-1-iodo-3-(trifluoromethyl)pent-1-ene

• ChemBase ID: 97594
• Molecular Formular: C6H2F9I
• Molecular Mass: 371.9701788
• Monoisotopic Mass: 371.90575204
• SMILES: I/C=C/C(C(F)(F)C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: I/C=C/C(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H2F9I/c7-3(1-2-16,5(10,11)12)4(8,9)6(13,14)15/h1-2H
• InChIKey: JLNNSBACHLCUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4,5,5,5-hexafluoro-1-iodo-3-(trifluoromethyl)pent-1-ene
• IUPAC Traditional name: 3,4,4,5,5,5-hexafluoro-1-iodo-3-(trifluoromethyl)pent-1-ene
• Synonyms: 3,4,4,5,5,5-Hexafluoro-3-(trifluoromethyl)iodopent-1-ene 97%

Database IDs

• MDL Number: MFCD09998171
• PubChem SID: 162084191
• PubChem CID: 5379545

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.263528
• LogD (pH = 7.4): 4.263528
• Log P: 4.263528
• Molar Refractivity: 44.3126 cm^3
• Polarizability: 16.886196 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-119°C

Safety Information

• Storage Warning: Irritant