(3E)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)oct-3-ene

• ChemBase ID: 93611
• Molecular Formular: C9H11F7
• Molecular Mass: 252.1724624
• Monoisotopic Mass: 252.07489789
• SMILES: CCCC/C=C/C(F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCCC/C=C/C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C9H11F7/c1-2-3-4-5-6-7(10,8(11,12)13)9(14,15)16/h5-6H,2-4H2,1H3/b6-5+
• InChIKey: SEPVIDCBWMJUEC-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)oct-3-ene
• IUPAC Traditional name: (3E)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)oct-3-ene
• Synonyms: 1,1,1,2-Tetrafluoro-2-(trifluoromethyl)oct-3-ene

Database IDs

• MDL Number: MFCD00155989
• PubChem SID: 162080296
• PubChem CID: 5709624

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.717834
• LogD (pH = 7.4): 4.717834
• Log P: 4.717834
• Molar Refractivity: 45.6684 cm^3
• Polarizability: 16.130373 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant