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

C22H13Cl2FN4O2 — CID 4627924

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

1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4627924) has the molecular formula C22H13Cl2FN4O2 and a molecular weight of 455.28 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• PubChem CID: 4627924
• Molecular Formula: C22H13Cl2FN4O2
• Molecular Weight: 455.28 g/mol
• Exact Mass: 454.04
• IUPAC Name: 1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• SMILES: [H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3ccc(F)cc3)C(C#N)(C#N)C1(C#N)C2C
• InChI: InChI=1S/C22H13Cl2FN4O2/c1-12-21(11-28)19(29)31-22(12,16-7-4-14(23)8-17(16)24)30-18(20(21,9-26)10-27)13-2-5-15(25)6-3-13/h2-8,12,18,29H,1H3/b29-19-
• InChIKey: XHXLPZIAPAVZBO-CEUNXORHSA-N
• XLogP: 5.24
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.28
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 1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The IUPAC name of 1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4627924) is 1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

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

The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3ccc(F)cc3)C(C#N)(C#N)C1(C#N)C2C.

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

The InChIKey is XHXLPZIAPAVZBO-CEUNXORHSA-N. The full InChI is InChI=1S/C22H13Cl2FN4O2/c1-12-21(11-28)19(29)31-22(12,16-7-4-14(23)8-17(16)24)30-18(20(21,9-26)10-27)13-2-5-15(25)6-3-13/h2-8,12,18,29H,1H3/b29-19-.

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

1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 455.28 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4627924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).