2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

C31H14F8N2O4 — CID 2832096

About 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 2832096) has the molecular formula C31H14F8N2O4 and a molecular weight of 630.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• PubChem CID: 2832096
• Molecular Formula: C31H14F8N2O4
• Molecular Weight: 630.45 g/mol
• Exact Mass: 630.08
• IUPAC Name: 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• SMILES: O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(F)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C31H14F8N2O4/c32-17-3-7-19(8-4-17)40-25(42)21-11-1-15(13-23(21)27(40)44)29(30(34,35)36,31(37,38)39)16-2-12-22-24(14-16)28(45)41(26(22)43)20-9-5-18(33)6-10-20/h1-14H
• InChIKey: FBNGJCSCUIMSOY-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.45
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 2832096) is 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(F)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccc(F)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The InChIKey is FBNGJCSCUIMSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14F8N2O4/c32-17-3-7-19(8-4-17)40-25(42)21-11-1-15(13-23(21)27(40)44)29(30(34,35)36,31(37,38)39)16-2-12-22-24(14-16)28(45)41(26(22)43)20-9-5-18(33)6-10-20/h1-14H.

What are the key properties of 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 630.45 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 2832096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).