4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C22H15F3N2O4 — CID 91153151

About 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91153151) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

• Compound Name: 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
• PubChem CID: 91153151
• Molecular Formula: C22H15F3N2O4
• Molecular Weight: 428.37 g/mol
• Exact Mass: 428.10
• IUPAC Name: 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
• SMILES: O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)C2CC3C=C2c2ccccc2)cc1C(F)(F)F
• InChI: InChI=1S/C22H15F3N2O4/c23-22(24,25)16-10-13(6-7-17(16)27(30)31)26-20(28)18-12-8-14(11-4-2-1-3-5-11)15(9-12)19(18)21(26)29/h1-8,10,12,15,28-29H,9H2
• InChIKey: IGRIJNSMBCHXOA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 88.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.37
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The IUPAC name of 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91153151) is 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

What is the SMILES notation for 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The canonical SMILES for 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)C2CC3C=C2c2ccccc2)cc1C(F)(F)F.

What is the InChIKey of 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The InChIKey is IGRIJNSMBCHXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c23-22(24,25)16-10-13(6-7-17(16)27(30)31)26-20(28)18-12-8-14(11-4-2-1-3-5-11)15(9-12)19(18)21(26)29/h1-8,10,12,15,28-29H,9H2.

What are the key properties of 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 428.37 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91153151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).