3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohex-1-ene

• ChemBase ID: 98535
• Molecular Formular: C6H2F9NO2
• Molecular Mass: 291.0712088
• Monoisotopic Mass: 290.99418229
• SMILES: FC(C(F)(C(F)(F)C(/C=C/[N+](=O)[O-])(F)F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(/C=C/[N+](=O)[O-])F
• InChI: InChI=1S/C6H2F9NO2/c7-3(8,1-2-16(17)18)4(9,10)5(11,12)6(13,14)15/h1-2H
• InChIKey: BODFJDZXURKORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohex-1-ene
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohex-1-ene
• Synonyms: trans-3,3,4,4,5,5,6,6,6-Nonafluoro-1-nitrohex-1-ene

Database IDs

• MDL Number: MFCD01313118
• PubChem SID: 162084950
• PubChem CID: 5708663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3771992
• LogD (pH = 7.4): 3.3771992
• Log P: 3.3771992
• Molar Refractivity: 36.8898 cm^3
• Polarizability: 13.593858 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-69°C/50mm

Safety Information

• Storage Warning: Harmful