1,1,1,2,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-diene

• ChemBase ID: 98447
• Molecular Formular: C8HF13
• Molecular Mass: 344.0727816
• Monoisotopic Mass: 343.98706689
• SMILES: F/C(=C(/C(F)(F)F)\C(=C/C(F)(F)F)\C(F)(F)F)/C(F)(F)F
• Canonical SMILES: F/C(=C(/C(F)(F)F)\C(=C/C(F)(F)F)\C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/C8HF13/c9-4(8(19,20)21)3(7(16,17)18)2(6(13,14)15)1-5(10,11)12/h1H
• InChIKey: DPXNAJTXBVCZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-diene
• IUPAC Traditional name: 1,1,1,2,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-diene
• Synonyms: 5H-Perfluoro-3,4-bis(trifluoromethyl)hexa-2,4-diene

Database IDs

• MDL Number: MFCD08461604
• PubChem SID: 162084873
• PubChem CID: 52991877

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.127146
• LogD (pH = 7.4): 4.127146
• Log P: 4.127146
• Molar Refractivity: 44.0632 cm^3
• Polarizability: 14.894451 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant