12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C23H21F3N4O2 — CID 3421183

About 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3421183) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

• Compound Name: 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
• PubChem CID: 3421183
• Molecular Formula: C23H21F3N4O2
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.16
• IUPAC Name: 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
• SMILES: [H]/N=C1/OC23CCC(CCC)CC2C1(C#N)C(C#N)(C#N)C(c1ccccc1C(F)(F)F)O3
• InChI: InChI=1S/C23H21F3N4O2/c1-2-5-14-8-9-22-17(10-14)21(13-29,19(30)32-22)20(11-27,12-28)18(31-22)15-6-3-4-7-16(15)23(24,25)26/h3-4,6-7,14,17-18,30H,2,5,8-10H2,1H3/b30-19+
• InChIKey: GPJKKZFLGQJKNK-NDZAJKAJSA-N
• XLogP: 5.24
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?

The IUPAC name of 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3421183) is 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

What is the SMILES notation for 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?

The canonical SMILES for 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCC(CCC)CC2C1(C#N)C(C#N)(C#N)C(c1ccccc1C(F)(F)F)O3.

What is the InChIKey of 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?

The InChIKey is GPJKKZFLGQJKNK-NDZAJKAJSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-2-5-14-8-9-22-17(10-14)21(13-29,19(30)32-22)20(11-27,12-28)18(31-22)15-6-3-4-7-16(15)23(24,25)26/h3-4,6-7,14,17-18,30H,2,5,8-10H2,1H3/b30-19+.

What are the key properties of 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?

12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 442.44 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3421183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).