4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C21H19BrF3N7O2 — CID 136772688

About 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 136772688) has the molecular formula C21H19BrF3N7O2 and a molecular weight of 538.33 g/mol. Its IUPAC name is 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 136772688
• Molecular Formula: C21H19BrF3N7O2
• Molecular Weight: 538.33 g/mol
• Exact Mass: 537.07
• IUPAC Name: 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: Oc1ccc(Br)cc1/C=N\Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C21H19BrF3N7O2/c22-15-4-5-17(33)13(10-15)12-26-31-19-28-18(29-20(30-19)32-6-8-34-9-7-32)27-16-3-1-2-14(11-16)21(23,24)25/h1-5,10-12,33H,6-9H2,(H2,27,28,29,30,31)/b26-12-
• InChIKey: LRIQWLVIAXSEJO-ZRGSRPPYSA-N
• XLogP: 4.38
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.33
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 136772688) is 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

What is the SMILES notation for 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The canonical SMILES for 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Oc1ccc(Br)cc1/C=N\Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCOCC2)n1.

What is the InChIKey of 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The InChIKey is LRIQWLVIAXSEJO-ZRGSRPPYSA-N. The full InChI is InChI=1S/C21H19BrF3N7O2/c22-15-4-5-17(33)13(10-15)12-26-31-19-28-18(29-20(30-19)32-6-8-34-9-7-32)27-16-3-1-2-14(11-16)21(23,24)25/h1-5,10-12,33H,6-9H2,(H2,27,28,29,30,31)/b26-12-.

What are the key properties of 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 538.33 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136772688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).