4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-ene

• ChemBase ID: 98695
• Molecular Formular: C6H5F7O
• Molecular Mass: 226.0921224
• Monoisotopic Mass: 226.02286232
• SMILES: FC(F)(F)C(OC(F)(F)F)(F)/C=C/C
• Canonical SMILES: C/C=C/C(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C6H5F7O/c1-2-3-4(7,5(8,9)10)14-6(11,12)13/h2-3H,1H3
• InChIKey: IBROQGCPQVGHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-ene
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-ene
• Synonyms: 4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)pent-2-ene

Database IDs

• MDL Number: MFCD09998178
• PubChem SID: 162085079
• PubChem CID: 5708729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.416727
• LogD (pH = 7.4): 4.416727
• Log P: 4.416727
• Molar Refractivity: 29.6625 cm^3
• Polarizability: 11.893099 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant