4,4,4-trifluoro-1-iodo-3,3-bis(trifluoromethyl)but-1-ene

• ChemBase ID: 94652
• Molecular Formular: C6H2F9I
• Molecular Mass: 371.9701788
• Monoisotopic Mass: 371.90575204
• SMILES: I/C=C/C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: I/C=C/C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H2F9I/c7-4(8,9)3(1-2-16,5(10,11)12)6(13,14)15/h1-2H
• InChIKey: CYOXXWXEWWBMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-iodo-3,3-bis(trifluoromethyl)but-1-ene
• IUPAC Traditional name: 4,4,4-trifluoro-1-iodo-3,3-bis(trifluoromethyl)but-1-ene
• Synonyms: 3,3-Bis(trifluoromethyl)-1-iodo-4,4,4-trifluorobut-1-ene 97%

Database IDs

• MDL Number: MFCD09998074
• PubChem SID: 162081306
• PubChem CID: 5708372

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1837525
• LogD (pH = 7.4): 4.1837525
• Log P: 4.1837525
• Molar Refractivity: 45.5242 cm^3
• Polarizability: 16.891195 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant