2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane

• ChemBase ID: 98740
• Molecular Formular: C10H5F15O
• Molecular Mass: 426.122148
• Monoisotopic Mass: 426.01008808
• SMILES: O1CC1CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CC1CO1)F
• InChI: InChI=1S/C10H5F15O/c11-4(12,1-3-2-26-3)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3H,1-2H2
• InChIKey: NTCFPSIOLPOKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane
• IUPAC Traditional name: 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane
• Synonyms: 3-(Perfluoro-n-heptyl)propenoxide

Database IDs

• MDL Number: MFCD00082623
• PubChem SID: 162085112
• PubChem CID: 2778502

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.442047
• LogD (pH = 7.4): 5.442047
• Log P: 5.442047
• Molar Refractivity: 48.6236 cm^3
• Polarizability: 19.133545 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.715
• Refractive Index: 1.318

Safety Information

• Storage Warning: Irritant