[2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate

C10H5F15O5 — CID 122459246

About [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate

[2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate (PubChem CID 122459246) has the molecular formula C10H5F15O5 and a molecular weight of 490.12 g/mol. Its IUPAC name is [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate.

Molecular Properties

• Compound Name: [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate
• PubChem CID: 122459246
• Molecular Formula: C10H5F15O5
• Molecular Weight: 490.12 g/mol
• Exact Mass: 489.99
• IUPAC Name: [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate
• SMILES: COC(=O)OCC(F)(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5F15O5/c1-27-3(26)28-2-4(11,12)29-10(24,25)6(15,8(19,20)21)30-9(22,23)5(13,14)7(16,17)18/h2H2,1H3
• InChIKey: XFPLZQPJERWOHM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.12
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate?

The IUPAC name of [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate (CID 122459246) is [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate.

What is the SMILES notation for [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate?

The canonical SMILES for [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate is COC(=O)OCC(F)(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate?

The InChIKey is XFPLZQPJERWOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F15O5/c1-27-3(26)28-2-4(11,12)29-10(24,25)6(15,8(19,20)21)30-9(22,23)5(13,14)7(16,17)18/h2H2,1H3.

What are the key properties of [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate?

[2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate has a molecular weight of 490.12 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate is sourced from PubChem (CID 122459246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).