N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C14H19BrFN6O4P — CID 155517508

About N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155517508) has the molecular formula C14H19BrFN6O4P and a molecular weight of 465.22 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155517508
• Molecular Formula: C14H19BrFN6O4P
• Molecular Weight: 465.22 g/mol
• Exact Mass: 464.04
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CCOP(C)(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C14H19BrFN6O4P/c1-3-25-27(2,24)18-7-6-17-13-12(21-26-22-13)14(20-23)19-9-4-5-11(16)10(15)8-9/h4-5,8,23H,3,6-7H2,1-2H3,(H,17,22)(H,18,24)(H,19,20)
• InChIKey: UFKOKOOBHYFYGR-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 133.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.22
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 155517508) is N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CCOP(C)(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is UFKOKOOBHYFYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN6O4P/c1-3-25-27(2,24)18-7-6-17-13-12(21-26-22-13)14(20-23)19-9-4-5-11(16)10(15)8-9/h4-5,8,23H,3,6-7H2,1-2H3,(H,17,22)(H,18,24)(H,19,20).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 465.22 g/mol, XLogP of 2.89, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155517508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).