1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione

C23H20F3NO2 — CID 161424521

About 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione (PubChem CID 161424521) has the molecular formula C23H20F3NO2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione.

Molecular Properties

• Compound Name: 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione
• PubChem CID: 161424521
• Molecular Formula: C23H20F3NO2
• Molecular Weight: 399.41 g/mol
• Exact Mass: 399.14
• IUPAC Name: 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione
• SMILES: O=C(CCCCCC(=O)C(F)(F)F)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C23H20F3NO2/c24-23(25,26)21(28)12-2-1-3-13-22(29)27-16-19-10-5-4-8-17(19)14-15-18-9-6-7-11-20(18)27/h4-11H,1-3,12-13,16H2
• InChIKey: UXJJSBMRXBZVSC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.41
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione?

The IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione (CID 161424521) is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione.

What is the SMILES notation for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione?

The canonical SMILES for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione is O=C(CCCCCC(=O)C(F)(F)F)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione?

The InChIKey is UXJJSBMRXBZVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO2/c24-23(25,26)21(28)12-2-1-3-13-22(29)27-16-19-10-5-4-8-17(19)14-15-18-9-6-7-11-20(18)27/h4-11H,1-3,12-13,16H2.

What are the key properties of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione?

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione has a molecular weight of 399.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione is sourced from PubChem (CID 161424521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).