1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane

• ChemBase ID: 93591
• Molecular Formular: C9H12F7IO
• Molecular Mass: 396.0842724
• Monoisotopic Mass: 395.98211054
• SMILES: O(C(F)(CC(I)CCCC)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCCCC(CC(C(F)(F)F)(OC(F)(F)F)F)I
• InChI: InChI=1S/C9H12F7IO/c1-2-3-4-6(17)5-7(10,8(11,12)13)18-9(14,15)16/h6H,2-5H2,1H3
• InChIKey: QQQSHSLFOZIZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane
• IUPAC Traditional name: 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane
• Synonyms: 4-Iodo-1,1,1,2-tetrafluoro-2-(trifluoromethoxy)octane

Database IDs

• MDL Number: MFCD00155970
• PubChem SID: 162080276
• PubChem CID: 2782599

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.573865
• LogD (pH = 7.4): 6.573865
• Log P: 6.573865
• Molar Refractivity: 55.0476 cm^3
• Polarizability: 22.764822 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive