phenylbis(2,2,2-trifluoroethoxy)-λ3-iodane

• ChemBase ID: 180164
• Molecular Formular: C10H9F6IO2
• Molecular Mass: 402.0721492
• Monoisotopic Mass: 401.95514685
• SMILES: C(CO[I](OCC(F)(F)F)c1ccccc1)(F)(F)F
• Canonical SMILES: FC(CO[I](c1ccccc1)OCC(F)(F)F)(F)F
• InChI: InChI=1S/C10H9F6IO2/c11-9(12,13)6-18-17(19-7-10(14,15)16)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: BUKOKLAGGXEPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylbis(2,2,2-trifluoroethoxy)-λ^3-iodane
• IUPAC Traditional name: phenylbis(2,2,2-trifluoroethoxy)-λ^3-iodane
• Synonyms: [Bis(trifluoroethoxy)iodo]benzene

Database IDs

• CAS Number: 2712-78-9
• PubChem SID: 164236074
• PubChem CID: 46176594

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.5592318
• LogD (pH = 7.4): 4.5592318
• Log P: 4.5592318
• Molar Refractivity: 63.8091 cm^3
• Polarizability: 25.124975 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0