1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoro-1-iodoethoxy)propane

• ChemBase ID: 97429
• Molecular Formular: C5F11IO
• Molecular Mass: 411.9398052
• Monoisotopic Mass: 411.88182304
• SMILES: O(C(C(F)(F)F)(I)F)C(C(F)(F)C(F)(F)F)(F)F
• Canonical SMILES: FC(C(OC(C(C(F)(F)F)(F)F)(F)F)(I)F)(F)F
• InChI: InChI=1S/C5F11IO/c6-1(7,2(8,9)10)4(14,15)18-5(16,17)3(11,12)13
• InChIKey: WXGLHUFWWLOFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoro-1-iodoethoxy)propane
• IUPAC Traditional name: 1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoro-1-iodoethoxy)propane
• Synonyms: Heptafluoro-1-(1-iodo-1,2,2,2-tetrafluoroethoxy)propane

Database IDs

• CAS Number: 107432-46-2
• MDL Number: MFCD00155845
• PubChem SID: 162084036
• PubChem CID: 2774952

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.872
• LogD (pH = 7.4): 4.872
• Log P: 4.872
• Molar Refractivity: 42.6592 cm^3
• Polarizability: 16.712498 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant