1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane

• ChemBase ID: 12098
• Molecular Formular: C20H25F17
• Molecular Mass: 588.3853544
• Monoisotopic Mass: 588.16848054
• SMILES: C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(C(CCCCCCCCCCCC)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C20H25F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2-12H2,1H3
• InChIKey: XYGYVZPNAGJLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane
• Synonyms: 1-(Perfluoro-n-octyl)dodecane

Database IDs

• CAS Number: 106873-67-0
• MDL Number: MFCD04038346
• PubChem SID: 160975405
• PubChem CID: 2782209

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.127436
• LogD (pH = 7.4): 11.127436
• Log P: 11.127436
• Molar Refractivity: 95.4881 cm^3
• Polarizability: 35.699234 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false