18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

C26H27F3N4O2 — CID 3409504

About 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (PubChem CID 3409504) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.

Molecular Properties

• Compound Name: 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
• PubChem CID: 3409504
• Molecular Formula: C26H27F3N4O2
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.21
• IUPAC Name: 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
• SMILES: [H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(c1cccc(C(F)(F)F)c1)O3
• InChI: InChI=1S/C26H27F3N4O2/c27-26(28,29)19-11-9-10-18(14-19)21-23(15-30,16-31)24(17-32)20-12-7-5-3-1-2-4-6-8-13-25(20,34-21)35-22(24)33/h9-11,14,20-21,33H,1-8,12-13H2/b33-22+
• InChIKey: OUXXFUILUXBHII-STKMKYKTSA-N
• XLogP: 6.55
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	6.55
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 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?

The IUPAC name of 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (CID 3409504) is 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.

What is the SMILES notation for 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?

The canonical SMILES for 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is [H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(c1cccc(C(F)(F)F)c1)O3.

What is the InChIKey of 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?

The InChIKey is OUXXFUILUXBHII-STKMKYKTSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c27-26(28,29)19-11-9-10-18(14-19)21-23(15-30,16-31)24(17-32)20-12-7-5-3-1-2-4-6-8-13-25(20,34-21)35-22(24)33/h9-11,14,20-21,33H,1-8,12-13H2/b33-22+.

What are the key properties of 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?

18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile has a molecular weight of 484.52 g/mol, XLogP of 6.55, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is sourced from PubChem (CID 3409504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).