2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione

C17H13F10NO6 — CID 158403736

About 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione

2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione (PubChem CID 158403736) has the molecular formula C17H13F10NO6 and a molecular weight of 517.27 g/mol. Its IUPAC name is 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione
• PubChem CID: 158403736
• Molecular Formula: C17H13F10NO6
• Molecular Weight: 517.27 g/mol
• Exact Mass: 517.06
• IUPAC Name: 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione
• SMILES: COC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C17H13F10NO6/c1-31-14(20,21)15(22,23)34-17(26,27)16(24,25)33-13(18,19)8-32-7-6-28-11(29)9-4-2-3-5-10(9)12(28)30/h2-5H,6-8H2,1H3
• InChIKey: PLJWSMBRFAZTSU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.27
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione (CID 158403736) is 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione is COC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione?

The InChIKey is PLJWSMBRFAZTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F10NO6/c1-31-14(20,21)15(22,23)34-17(26,27)16(24,25)33-13(18,19)8-32-7-6-28-11(29)9-4-2-3-5-10(9)12(28)30/h2-5H,6-8H2,1H3.

What are the key properties of 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione?

2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione has a molecular weight of 517.27 g/mol, XLogP of 3.94, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 158403736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).