1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C23H14ClF3N4O3 — CID 3523600

About 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3523600) has the molecular formula C23H14ClF3N4O3 and a molecular weight of 486.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• PubChem CID: 3523600
• Molecular Formula: C23H14ClF3N4O3
• Molecular Weight: 486.84 g/mol
• Exact Mass: 486.07
• IUPAC Name: 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• SMILES: [H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccc(OC(F)(F)F)cc3)C(C#N)(C#N)C1(C#N)C2C
• InChI: InChI=1S/C23H14ClF3N4O3/c1-13-21(12-30)19(31)34-22(13,15-3-2-4-16(24)9-15)33-18(20(21,10-28)11-29)14-5-7-17(8-6-14)32-23(25,26)27/h2-9,13,18,31H,1H3/b31-19-
• InChIKey: QTDLSZGXVWXDQK-DXJNIWACSA-N
• XLogP: 5.35
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.84
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The IUPAC name of 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3523600) is 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

What is the SMILES notation for 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The canonical SMILES for 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccc(OC(F)(F)F)cc3)C(C#N)(C#N)C1(C#N)C2C.

What is the InChIKey of 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The InChIKey is QTDLSZGXVWXDQK-DXJNIWACSA-N. The full InChI is InChI=1S/C23H14ClF3N4O3/c1-13-21(12-30)19(31)34-22(13,15-3-2-4-16(24)9-15)33-18(20(21,10-28)11-29)14-5-7-17(8-6-14)32-23(25,26)27/h2-9,13,18,31H,1H3/b31-19-.

What are the key properties of 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 486.84 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3523600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).