3,4,4,4-tetrafluoro-3-(trifluoromethoxy)but-1-ene

• ChemBase ID: 94340
• Molecular Formular: C5H3F7O
• Molecular Mass: 212.0655424
• Monoisotopic Mass: 212.00721226
• SMILES: FC(F)(C(OC(F)(F)F)(F)C=C)F
• Canonical SMILES: C=CC(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C5H3F7O/c1-2-3(6,4(7,8)9)13-5(10,11)12/h2H,1H2
• InChIKey: WBIQBVWPTRRHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4,4-tetrafluoro-3-(trifluoromethoxy)but-1-ene
• IUPAC Traditional name: 3,4,4,4-tetrafluoro-3-(trifluoromethoxy)but-1-ene
• Synonyms: 3,4,4,4-Tetrafluoro-3-(trifluoromethoxy)but-1-ene 97%

Database IDs

• MDL Number: MFCD00155964
• PubChem SID: 162080994
• PubChem CID: 2776773

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0300922
• LogD (pH = 7.4): 4.0300922
• Log P: 4.0300922
• Molar Refractivity: 23.989 cm^3
• Polarizability: 10.252066 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant