1,1,1,2,2,5,5,5-octafluoro-4-iodopentane

• ChemBase ID: 98980
• Molecular Formular: C5H3F8I
• Molecular Mass: 341.9690156
• Monoisotopic Mass: 341.91517386
• SMILES: IC(C(F)(F)F)CC(C(F)(F)F)(F)F
• Canonical SMILES: IC(C(F)(F)F)CC(C(F)(F)F)(F)F
• InChI: InChI=1S/C5H3F8I/c6-3(7,5(11,12)13)1-2(14)4(8,9)10/h2H,1H2
• InChIKey: VMLCHUYCGAPWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,5,5,5-octafluoro-4-iodopentane
• IUPAC Traditional name: 1,1,1,2,2,5,5,5-octafluoro-4-iodopentane
• Synonyms: 4-Iodo-1,1,1,2,2,5,5,5-octafluoropentane; 2-Iodo-2H,3H,3H-perfluoropentane

Database IDs

• PubChem SID: 162105207
• PubChem CID: 45933741

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.201782
• LogD (pH = 7.4): 4.201782
• Log P: 4.201782
• Molar Refractivity: 39.2093 cm^3
• Polarizability: 15.371807 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant