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

• ChemBase ID: 12100
• Molecular Formular: C22H29F17
• Molecular Mass: 616.4385144
• Monoisotopic Mass: 616.19978067
• SMILES: C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(C(CCCCCCCCCCCCCC)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CCCCCCCCCCCCCCC(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/C22H29F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h2-14H2,1H3
• InChIKey: IWIJPSWAAIRVQF-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-heptadecafluorodocosane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodocosane
• Synonyms: 1-(Perfluoro-n-octyl)tetradecane

Database IDs

• CAS Number: 133310-72-2
• MDL Number: MFCD04038348
• PubChem SID: 160975407
• PubChem CID: 4339355

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 12.016573
• LogD (pH = 7.4): 12.016573
• Log P: 12.016573
• Molar Refractivity: 104.6901 cm^3
• Polarizability: 39.119095 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false
• H Acceptors: 0

PROPERTIES

Safety Information

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