1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodo-2-(trifluoromethyl)hexane

• ChemBase ID: 98764
• Molecular Formular: C7F15I
• Molecular Mass: 495.955418
• Monoisotopic Mass: 495.8805213
• SMILES: FC(C(F)(F)F)(C(F)(F)F)C(C(F)(C(F)(F)C(I)(F)F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C7F15I/c8-1(5(15,16)17,6(18,19)20)2(9,10)3(11,12)4(13,14)7(21,22)23
• InChIKey: OUFXTVSYOAPUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodo-2-(trifluoromethyl)hexane
• IUPAC Traditional name: 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodo-2-(trifluoromethyl)hexane
• Synonyms: 1-Iodoperfluoro(5-methylhexane); Perfluoroisoheptyl iodide 97%

Database IDs

• CAS Number: 3486-08-6
• MDL Number: MFCD00042357
• PubChem SID: 162085133
• PubChem CID: 77036

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6785
• LogD (pH = 7.4): 5.6785
• Log P: 5.6785
• Molar Refractivity: 49.458 cm^3
• Polarizability: 19.71148 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 139°C
• Density: 2.039
• Refractive Index: 1.33

Safety Information

• Storage Warning: Irritant