2-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]methyl}oxirane

• ChemBase ID: 8233
• Molecular Formular: C11H9F13O2
• Molecular Mass: 420.1672016
• Monoisotopic Mass: 420.03949639
• SMILES: O1C(COCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOCC1OC1)F
• InChI: InChI=1S/C11H9F13O2/c12-6(13,1-2-25-3-5-4-26-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5H,1-4H2
• InChIKey: DRSDQADBHIDJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]methyl}oxirane
• IUPAC Traditional name: 2-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]methyl}oxirane
• Synonyms: 3-[2-(Perfluorohexyl)ethoxy]-1,2-epoxypropane

Database IDs

• CAS Number: 122193-68-4
• MDL Number: MFCD00143020
• PubChem SID: 160971540
• PubChem CID: 533993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.694429
• LogD (pH = 7.4): 4.694429
• Log P: 4.694429
• Molar Refractivity: 54.9991 cm^3
• Polarizability: 21.304607 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false