5,5,6,6,7,7,7-heptafluorohepta-1,3-diene

• ChemBase ID: 93392
• Molecular Formular: C7H5F7
• Molecular Mass: 222.1034224
• Monoisotopic Mass: 222.0279477
• SMILES: FC(F)(F)C(C(/C=C/C=C)(F)F)(F)F
• Canonical SMILES: C=C/C=C/C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H5F7/c1-2-3-4-5(8,9)6(10,11)7(12,13)14/h2-4H,1H2
• InChIKey: WGRVVKSLZCGFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6,6,7,7,7-heptafluorohepta-1,3-diene
• IUPAC Traditional name: 5,5,6,6,7,7,7-heptafluorohepta-1,3-diene
• Synonyms: 1,1,1,2,2,3,3-Heptafluorohepta-4,6-diene

Database IDs

• MDL Number: MFCD00155826
• PubChem SID: 162080077
• PubChem CID: 5708516

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7863722
• LogD (pH = 7.4): 3.7863722
• Log P: 3.7863722
• Molar Refractivity: 36.2364 cm^3
• Polarizability: 12.463257 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable