1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane

• ChemBase ID: 93593
• Molecular Formular: C7H8F7I
• Molecular Mass: 352.0317124
• Monoisotopic Mass: 351.9558958
• SMILES: FC(C(F)(F)F)(CC(CC)I)C(F)(F)F
• Canonical SMILES: CCC(CC(C(F)(F)F)(C(F)(F)F)F)I
• InChI: InChI=1S/C7H8F7I/c1-2-4(15)3-5(8,6(9,10)11)7(12,13)14/h4H,2-3H2,1H3
• InChIKey: NTSRCUPQQLEWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155987
• PubChem SID: 162080278
• PubChem CID: 2760571

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.441785
• LogD (pH = 7.4): 4.441785
• Log P: 4.441785
• Molar Refractivity: 48.4621 cm^3
• Polarizability: 18.54826 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive