1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradecane

• ChemBase ID: 93094
• Molecular Formular: C14H16F13I
• Molecular Mass: 558.1605516
• Monoisotopic Mass: 558.00891537
• SMILES: FC(F)(F)C(C(C(F)(F)C(F)(F)C(F)(F)CC(CCCCCC)I)(F)F)(F)F
• Canonical SMILES: CCCCCCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C14H16F13I/c1-2-3-4-5-6-8(28)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8H,2-7H2,1H3
• InChIKey: GVWXUPPPAHSALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradecane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradecane
• Synonyms: 8-Iodo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradecane; 2-Iodo-1-(perfluorohex-1-yl)octane

Database IDs

• CAS Number: 109574-84-7
• MDL Number: MFCD16606065
• PubChem SID: 162079783
• PubChem CID: 13680172

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.793995
• LogD (pH = 7.4): 8.793995
• Log P: 8.793995
• Molar Refractivity: 80.1824 cm^3
• Polarizability: 30.81563 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant