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

C23H16Cl3FN6 — CID 58065245

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

6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 58065245) has the molecular formula C23H16Cl3FN6 and a molecular weight of 501.78 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
• PubChem CID: 58065245
• Molecular Formula: C23H16Cl3FN6
• Molecular Weight: 501.78 g/mol
• Exact Mass: 500.05
• IUPAC Name: 6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
• SMILES: Cc1ccc(/C=N/Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(-c3c(F)cccc3Cl)n2)cc1
• InChI: InChI=1S/C23H16Cl3FN6/c1-13-5-7-14(8-6-13)12-28-33-23-31-21(20-17(25)3-2-4-19(20)27)30-22(32-23)29-15-9-10-16(24)18(26)11-15/h2-12H,1H3,(H2,29,30,31,32,33)/b28-12+
• InChIKey: DETKMAHUKHQALE-KVSWJAHQSA-N
• XLogP: 7.14
• TPSA: 75.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.78
LogP ≤ 5	7.14
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-(3,4-dichlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 58065245) is 6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

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

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

The InChIKey is DETKMAHUKHQALE-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H16Cl3FN6/c1-13-5-7-14(8-6-13)12-28-33-23-31-21(20-17(25)3-2-4-19(20)27)30-22(32-23)29-15-9-10-16(24)18(26)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-(3,4-dichlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 501.78 g/mol, XLogP of 7.14, 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-(3,4-dichlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58065245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).