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

C31H16F8N4O4 — CID 139771855

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

2-(3-amino-4-fluorophenyl)-5-[2-[2-(3-amino-4-fluorophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 139771855) has the molecular formula C31H16F8N4O4 and a molecular weight of 660.48 g/mol. Its IUPAC name is 2-(3-amino-4-fluorophenyl)-5-[2-[2-(3-amino-4-fluorophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(3-amino-4-fluorophenyl)-5-[2-[2-(3-amino-4-fluorophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
• PubChem CID: 139771855
• Molecular Formula: C31H16F8N4O4
• Molecular Weight: 660.48 g/mol
• Exact Mass: 660.10
• IUPAC Name: 2-(3-amino-4-fluorophenyl)-5-[2-[2-(3-amino-4-fluorophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
• SMILES: Nc1cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(F)c(N)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc1F
• InChI: InChI=1S/C31H16F8N4O4/c32-21-7-3-15(11-23(21)40)42-25(44)17-5-1-13(9-19(17)27(42)46)29(30(34,35)36,31(37,38)39)14-2-6-18-20(10-14)28(47)43(26(18)45)16-4-8-22(33)24(41)12-16/h1-12H,40-41H2
• InChIKey: AOPGYYAGOLMAMB-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 126.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.48
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-amino-4-fluorophenyl)-5-[2-[2-(3-amino-4-fluorophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 139771855) is 2-(3-amino-4-fluorophenyl)-5-[2-[2-(3-amino-4-fluorophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(3-amino-4-fluorophenyl)-5-[2-[2-(3-amino-4-fluorophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is Nc1cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(F)c(N)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc1F.

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

The InChIKey is AOPGYYAGOLMAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F8N4O4/c32-21-7-3-15(11-23(21)40)42-25(44)17-5-1-13(9-19(17)27(42)46)29(30(34,35)36,31(37,38)39)14-2-6-18-20(10-14)28(47)43(26(18)45)16-4-8-22(33)24(41)12-16/h1-12H,40-41H2.

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

2-(3-amino-4-fluorophenyl)-5-[2-[2-(3-amino-4-fluorophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 660.48 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-4-fluorophenyl)-5-[2-[2-(3-amino-4-fluorophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 139771855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).