1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)hexane

• ChemBase ID: 97592
• Molecular Formular: C7H6F9I
• Molecular Mass: 388.0126388
• Monoisotopic Mass: 387.93705217
• SMILES: FC(F)(C(F)(C(C(F)(F)F)(F)CC(C)I)F)F
• Canonical SMILES: CC(CC(C(C(F)(F)F)(F)F)(C(F)(F)F)F)I
• InChI: InChI=1S/C7H6F9I/c1-3(17)2-4(8,6(11,12)13)5(9,10)7(14,15)16/h3H,2H2,1H3
• InChIKey: WLYIWDUYKMKZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)hexane
• IUPAC Traditional name: 1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)hexane
• Synonyms: 1,1,1,2,2,3-Hexafluoro-3-(trifluoromethyl)-5-iodohexane 97%

Database IDs

• MDL Number: MFCD00155865
• PubChem SID: 162084189
• PubChem CID: 2775059

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6199055
• LogD (pH = 7.4): 4.6199055
• Log P: 4.6199055
• Molar Refractivity: 48.6061 cm^3
• Polarizability: 18.758577 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant