6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

C23H16Cl2F2N6 — CID 58065272

About 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 58065272) has the molecular formula C23H16Cl2F2N6 and a molecular weight of 485.33 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
• PubChem CID: 58065272
• Molecular Formula: C23H16Cl2F2N6
• Molecular Weight: 485.33 g/mol
• Exact Mass: 484.08
• IUPAC Name: 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
• SMILES: Cc1ccc(/C=N/Nc2nc(Nc3ccc(F)c(Cl)c3)nc(-c3c(F)cccc3Cl)n2)cc1
• InChI: InChI=1S/C23H16Cl2F2N6/c1-13-5-7-14(8-6-13)12-28-33-23-31-21(20-16(24)3-2-4-19(20)27)30-22(32-23)29-15-9-10-18(26)17(25)11-15/h2-12H,1H3,(H2,29,30,31,32,33)/b28-12+
• InChIKey: OTPRUFCHVKZDBI-KVSWJAHQSA-N
• XLogP: 6.62
• TPSA: 75.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.33
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 58065272) is 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is Cc1ccc(/C=N/Nc2nc(Nc3ccc(F)c(Cl)c3)nc(-c3c(F)cccc3Cl)n2)cc1.

What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

The InChIKey is OTPRUFCHVKZDBI-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H16Cl2F2N6/c1-13-5-7-14(8-6-13)12-28-33-23-31-21(20-16(24)3-2-4-19(20)27)30-22(32-23)29-15-9-10-18(26)17(25)11-15/h2-12H,1H3,(H2,29,30,31,32,33)/b28-12+.

What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 485.33 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-6-fluorophenyl)-4-N-(3-chloro-4-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58065272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).