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

C23H13Cl3F4N6O — CID 88580134

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

6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 88580134) has the molecular formula C23H13Cl3F4N6O and a molecular weight of 571.75 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
• PubChem CID: 88580134
• Molecular Formula: C23H13Cl3F4N6O
• Molecular Weight: 571.75 g/mol
• Exact Mass: 570.02
• IUPAC Name: 6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
• SMILES: Fc1cccc(Cl)c1-c1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(Cl)c(Cl)c2)n1
• InChI: InChI=1S/C23H13Cl3F4N6O/c24-15-9-6-13(10-17(15)26)32-21-33-20(19-16(25)2-1-3-18(19)27)34-22(35-21)36-31-11-12-4-7-14(8-5-12)37-23(28,29)30/h1-11H,(H2,32,33,34,35,36)/b31-11+
• InChIKey: JRGLIJHQIRPZRO-QFDQHJFZSA-N
• XLogP: 7.73
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (CID 88580134) is 6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is Fc1cccc(Cl)c1-c1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(Cl)c(Cl)c2)n1.

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

The InChIKey is JRGLIJHQIRPZRO-QFDQHJFZSA-N. The full InChI is InChI=1S/C23H13Cl3F4N6O/c24-15-9-6-13(10-17(15)26)32-21-33-20(19-16(25)2-1-3-18(19)27)34-22(35-21)36-31-11-12-4-7-14(8-5-12)37-23(28,29)30/h1-11H,(H2,32,33,34,35,36)/b31-11+.

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

6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 571.75 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 88580134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).