1,1,1,2,3,3,4,4-octafluoro-4-iodo-2-(trifluoromethyl)butane

• ChemBase ID: 98765
• Molecular Formular: C5F11I
• Molecular Mass: 395.9404052
• Monoisotopic Mass: 395.88690842
• SMILES: IC(F)(F)C(F)(C(C(F)(F)F)(C(F)(F)F)F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(I)F
• InChI: InChI=1S/C5F11I/c6-1(3(9,10)11,4(12,13)14)2(7,8)5(15,16)17
• InChIKey: UMPRKACBONFPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3,4,4-octafluoro-4-iodo-2-(trifluoromethyl)butane
• IUPAC Traditional name: 1,1,1,2,3,3,4,4-octafluoro-4-iodo-2-(trifluoromethyl)butane
• Synonyms: Perfluoro-3-methylbutyl iodide; Perfluoroisopentyl iodide 98%

Database IDs

• CAS Number: 1514-90-5
• MDL Number: MFCD00153244
• PubChem SID: 162085134
• PubChem CID: 2776191

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0095
• LogD (pH = 7.4): 4.0095
• Log P: 4.0095
• Molar Refractivity: 40.122 cm^3
• Polarizability: 15.88114 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-90°C
• Flash Point: none°C
• Density: 2.045
• Refractive Index: 1.334

Safety Information

• Storage Warning: Toxic