2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol

C23H19F6N7O5 — CID 3679615

About 2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol

2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol (PubChem CID 3679615) has the molecular formula C23H19F6N7O5 and a molecular weight of 587.44 g/mol. Its IUPAC name is 2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol
• PubChem CID: 3679615
• Molecular Formula: C23H19F6N7O5
• Molecular Weight: 587.44 g/mol
• Exact Mass: 587.14
• IUPAC Name: 2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol
• SMILES: O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(Nc3nc(OC(C(F)(F)F)C(F)(F)F)nc(N4CCOCC4)n3)c2)c1
• InChI: InChI=1S/C23H19F6N7O5/c24-22(25,26)18(23(27,28)29)41-21-33-19(32-20(34-21)35-6-8-40-9-7-35)31-15-3-1-2-14(11-15)30-12-13-10-16(36(38)39)4-5-17(13)37/h1-5,10-12,18,37H,6-9H2,(H,31,32,33,34)/b30-12+
• InChIKey: LSMITPREXXNIQJ-PNQUVVCRSA-N
• XLogP: 4.69
• TPSA: 148.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.44
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol?

The IUPAC name of 2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol (CID 3679615) is 2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol.

What is the SMILES notation for 2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol?

The canonical SMILES for 2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(Nc3nc(OC(C(F)(F)F)C(F)(F)F)nc(N4CCOCC4)n3)c2)c1.

What is the InChIKey of 2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol?

The InChIKey is LSMITPREXXNIQJ-PNQUVVCRSA-N. The full InChI is InChI=1S/C23H19F6N7O5/c24-22(25,26)18(23(27,28)29)41-21-33-19(32-20(34-21)35-6-8-40-9-7-35)31-15-3-1-2-14(11-15)30-12-13-10-16(36(38)39)4-5-17(13)37/h1-5,10-12,18,37H,6-9H2,(H,31,32,33,34)/b30-12+.

What are the key properties of 2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol?

2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol has a molecular weight of 587.44 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 3679615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).