2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol

C19H12BrF6N7O4 — CID 135606257

About 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol

2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135606257) has the molecular formula C19H12BrF6N7O4 and a molecular weight of 596.24 g/mol. Its IUPAC name is 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• PubChem CID: 135606257
• Molecular Formula: C19H12BrF6N7O4
• Molecular Weight: 596.24 g/mol
• Exact Mass: 595.00
• IUPAC Name: 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• SMILES: O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(Nc3ccc(Br)cc3)nc(OC(C(F)(F)F)C(F)(F)F)n2)c1
• InChI: InChI=1S/C19H12BrF6N7O4/c20-10-1-3-11(4-2-10)28-15-29-16(31-17(30-15)37-14(18(21,22)23)19(24,25)26)32-27-8-9-7-12(33(35)36)5-6-13(9)34/h1-8,14,34H,(H2,28,29,30,31,32)/b27-8+
• InChIKey: KLLPCUZMLQSOHY-FLUNURKVSA-N
• XLogP: 5.31
• TPSA: 147.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.24
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?

The IUPAC name of 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 135606257) is 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

What is the SMILES notation for 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?

The canonical SMILES for 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(Nc3ccc(Br)cc3)nc(OC(C(F)(F)F)C(F)(F)F)n2)c1.

What is the InChIKey of 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?

The InChIKey is KLLPCUZMLQSOHY-FLUNURKVSA-N. The full InChI is InChI=1S/C19H12BrF6N7O4/c20-10-1-3-11(4-2-10)28-15-29-16(31-17(30-15)37-14(18(21,22)23)19(24,25)26)32-27-8-9-7-12(33(35)36)5-6-13(9)34/h1-8,14,34H,(H2,28,29,30,31,32)/b27-8+.

What are the key properties of 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?

2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 596.24 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135606257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).