1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane

• ChemBase ID: 98787
• Molecular Formular: C13H4F23I
• Molecular Mass: 724.0386036
• Monoisotopic Mass: 723.89904719
• SMILES: FC(C(F)(C(F)(F)C(C(C(C(C(CCI)(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)C(C(F)(F)F)(F)C(F)(F)F
• Canonical SMILES: ICCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H4F23I/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h1-2H2
• InChIKey: HDJVNLHEEQBBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane
• IUPAC Traditional name: 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane
• Synonyms: 1H,1H,2H,2H-Perfluoro-11-methyldodecyl iodide 98%

Database IDs

• MDL Number: MFCD00153249
• PubChem SID: 162085152
• PubChem CID: 2776214

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.42195
• LogD (pH = 7.4): 9.42195
• Log P: 9.42195
• Molar Refractivity: 76.4005 cm^3
• Polarizability: 30.466763 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant