2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione

C26H13BrF6N2O2 — CID 156903899

About 2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione

2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione (PubChem CID 156903899) has the molecular formula C26H13BrF6N2O2 and a molecular weight of 579.29 g/mol. Its IUPAC name is 2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione
• PubChem CID: 156903899
• Molecular Formula: C26H13BrF6N2O2
• Molecular Weight: 579.29 g/mol
• Exact Mass: 578.01
• IUPAC Name: 2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione
• SMILES: Nc1c(-c2ccccc2)cc(C(F)(F)F)c(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1C(F)(F)F
• InChI: InChI=1S/C26H13BrF6N2O2/c27-18-10-9-15-19-13(18)7-4-8-14(19)23(36)35(24(15)37)22-17(25(28,29)30)11-16(12-5-2-1-3-6-12)21(34)20(22)26(31,32)33/h1-11H,34H2
• InChIKey: AGAVHTIWZVZTCD-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.29
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione (CID 156903899) is 2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione is Nc1c(-c2ccccc2)cc(C(F)(F)F)c(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1C(F)(F)F.

What is the InChIKey of 2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione?

The InChIKey is AGAVHTIWZVZTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13BrF6N2O2/c27-18-10-9-15-19-13(18)7-4-8-14(19)23(36)35(24(15)37)22-17(25(28,29)30)11-16(12-5-2-1-3-6-12)21(34)20(22)26(31,32)33/h1-11H,34H2.

What are the key properties of 2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione?

2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione has a molecular weight of 579.29 g/mol, XLogP of 7.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-4-phenyl-2,6-bis(trifluoromethyl)phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 156903899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).