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

• ChemBase ID: 97595
• Molecular Formular: C6H3F9
• Molecular Mass: 246.0736488
• Monoisotopic Mass: 246.00910408
• SMILES: FC(F)(C(F)(F)C(C(F)(F)F)(F)C=C)F
• Canonical SMILES: C=CC(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H3F9/c1-2-3(7,5(10,11)12)4(8,9)6(13,14)15/h2H,1H2
• InChIKey: GBZVNPLYXNEEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155872
• PubChem SID: 162084192
• PubChem CID: 2775065

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6981356
• LogD (pH = 7.4): 3.6981356
• Log P: 3.6981356
• Molar Refractivity: 30.8599 cm^3
• Polarizability: 11.314912 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant