1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradecane

• ChemBase ID: 99871
• Molecular Formular: C14H17F13
• Molecular Mass: 432.2640216
• Monoisotopic Mass: 432.1122674
• SMILES: FC(F)(C(F)(F)C(C(C(C(CCCCCCCC)(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: CCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H17F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-8H2,1H3
• InChIKey: WRYIIOKOQSICTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradecane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradecane
• Synonyms: 1-(Perfluorohexyl)octane

Database IDs

• CAS Number: 133331-77-8
• MDL Number: MFCD07784188
• PubChem SID: 162086118
• PubChem CID: 10477896

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.9478755
• LogD (pH = 7.4): 7.9478755
• Log P: 7.9478755
• Molar Refractivity: 67.7481 cm^3
• Polarizability: 25.252796 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 100°C

Safety Information

• Storage Warning: Irritant