2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

C19H12BrF6N7O3 — CID 6252997

About 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 6252997) has the molecular formula C19H12BrF6N7O3 and a molecular weight of 580.24 g/mol. Its IUPAC name is 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 6252997
• Molecular Formula: C19H12BrF6N7O3
• Molecular Weight: 580.24 g/mol
• Exact Mass: 579.01
• IUPAC Name: 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
• SMILES: O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc(Br)cc3)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1
• InChI: InChI=1S/C19H12BrF6N7O3/c20-11-3-1-10(2-4-11)9-27-32-16-29-15(28-12-5-7-13(8-6-12)33(34)35)30-17(31-16)36-14(18(21,22)23)19(24,25)26/h1-9,14H,(H2,28,29,30,31,32)/b27-9-
• InChIKey: VKJDGCXRDVGHCW-WPDGFUPNSA-N
• XLogP: 5.60
• TPSA: 127.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.24
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (CID 6252997) is 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc(Br)cc3)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1.

What is the InChIKey of 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is VKJDGCXRDVGHCW-WPDGFUPNSA-N. The full InChI is InChI=1S/C19H12BrF6N7O3/c20-11-3-1-10(2-4-11)9-27-32-16-29-15(28-12-5-7-13(8-6-12)33(34)35)30-17(31-16)36-14(18(21,22)23)19(24,25)26/h1-9,14H,(H2,28,29,30,31,32)/b27-9-.

What are the key properties of 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?

2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 580.24 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6252997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).