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

C24H16Cl2F4N6O — CID 87103882

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

6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 87103882) has the molecular formula C24H16Cl2F4N6O and a molecular weight of 551.33 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
• PubChem CID: 87103882
• Molecular Formula: C24H16Cl2F4N6O
• Molecular Weight: 551.33 g/mol
• Exact Mass: 550.07
• IUPAC Name: 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
• SMILES: Fc1cccc(Cl)c1-c1nc(NCc2ccc(Cl)cc2)nc(NN=Cc2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C24H16Cl2F4N6O/c25-16-8-4-14(5-9-16)12-31-22-33-21(20-18(26)2-1-3-19(20)27)34-23(35-22)36-32-13-15-6-10-17(11-7-15)37-24(28,29)30/h1-11,13H,12H2,(H2,31,33,34,35,36)
• InChIKey: GSXKUYKWBCKYIL-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.33
LogP ≤ 5	6.94
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-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (CID 87103882) is 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is Fc1cccc(Cl)c1-c1nc(NCc2ccc(Cl)cc2)nc(NN=Cc2ccc(OC(F)(F)F)cc2)n1.

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

The InChIKey is GSXKUYKWBCKYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F4N6O/c25-16-8-4-14(5-9-16)12-31-22-33-21(20-18(26)2-1-3-19(20)27)34-23(35-22)36-32-13-15-6-10-17(11-7-15)37-24(28,29)30/h1-11,13H,12H2,(H2,31,33,34,35,36).

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

6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 551.33 g/mol, XLogP of 6.94, 8 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-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 87103882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).