(1E)-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one

• ChemBase ID: 230625
• Molecular Formular: C7H7F5O2
• Molecular Mass: 218.121296
• Monoisotopic Mass: 218.03662056
• SMILES: C(C(F)(F)F)(C(=O)/C=C/OCC)(F)F
• Canonical SMILES: CCO/C=C/C(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C7H7F5O2/c1-2-14-4-3-5(13)6(8,9)7(10,11)12/h3-4H,2H2,1H3/b4-3+
• InChIKey: GJLCTHUCEKDZCK-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
• IUPAC Traditional name: (1E)-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
• Synonyms: 1-Ethoxy-4,4,5,5,5-pentafluoro-pent-1-en-3-one

Database IDs

• MDL Number: MFCD03102874
• PubChem SID: 164286535
• PubChem CID: 5906496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.574767
• LogD (pH = 7.4): 2.574767
• Log P: 2.574767
• Molar Refractivity: 37.9982 cm^3
• Polarizability: 13.707255 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%