3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-ene

• ChemBase ID: 98697
• Molecular Formular: C8H2F13I
• Molecular Mass: 471.9851916
• Monoisotopic Mass: 471.89936492
• SMILES: FC(C(F)(F)F)(F)C(C(F)(C(C(/C=C/I)(F)F)(F)F)F)(F)F
• Canonical SMILES: I/C=C/C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H2F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H
• InChIKey: WDWNMIBWWPZNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-ene
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-ene
• Synonyms: 1H,2H,1-Iodoperfluorooct-1-ene; 1H,2H-Perfluoro-1-iodooct-1-ene

Database IDs

• CAS Number: 150223-14-6
• MDL Number: MFCD03094337
• PubChem SID: 162085081
• PubChem CID: 5375714

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.926477
• LogD (pH = 7.4): 5.926477
• Log P: 5.926477
• Molar Refractivity: 53.3745 cm^3
• Polarizability: 20.684557 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant