1,1,1,2-tetrafluoro-2-(trifluoromethoxy)oct-3-ene

• ChemBase ID: 93606
• Molecular Formular: C9H11F7O
• Molecular Mass: 268.1718624
• Monoisotopic Mass: 268.06981251
• SMILES: O(C(F)(F)F)C(/C=C/CCCC)(C(F)(F)F)F
• Canonical SMILES: CCCC/C=C/C(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C9H11F7O/c1-2-3-4-5-6-7(10,8(11,12)13)17-9(14,15)16/h5-6H,2-4H2,1H3
• InChIKey: HCIFORKBCMJRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155973
• PubChem SID: 162080291
• PubChem CID: 5709622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7504334
• LogD (pH = 7.4): 5.7504334
• Log P: 5.7504334
• Molar Refractivity: 43.4655 cm^3
• Polarizability: 16.961615 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant