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

• ChemBase ID: 93589
• Molecular Formular: C5H2F7IO
• Molecular Mass: 337.9620724
• Monoisotopic Mass: 337.90386022
• SMILES: O(C(C(F)(F)F)(F)/C=C/I)C(F)(F)F
• Canonical SMILES: I/C=C/C(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C5H2F7IO/c6-3(1-2-13,4(7,8)9)14-5(10,11)12/h1-2H
• InChIKey: NSLKTPQPESHEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethoxy)but-1-ene
• IUPAC Traditional name: 3,4,4,4-tetrafluoro-1-iodo-3-(trifluoromethoxy)but-1-ene
• Synonyms: 1-Iodo-3,4,4,4-tetrafluoro-3-(trifluoromethoxy)but-1-ene

Database IDs

• MDL Number: MFCD00155968
• PubChem SID: 162080274
• PubChem CID: 5709620

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5954847
• LogD (pH = 7.4): 4.5954847
• Log P: 4.5954847
• Molar Refractivity: 37.4417 cm^3
• Polarizability: 15.832353 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive