2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

C21H16ClF3N6O — CID 122704506

About 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (PubChem CID 122704506) has the molecular formula C21H16ClF3N6O and a molecular weight of 460.85 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.

Molecular Properties

• Compound Name: 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
• PubChem CID: 122704506
• Molecular Formula: C21H16ClF3N6O
• Molecular Weight: 460.85 g/mol
• Exact Mass: 460.10
• IUPAC Name: 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
• SMILES: [H]/N=C(/c1cc(F)c(F)c2nc(NCc3ccccc3N)[nH]c12)N(O)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C21H16ClF3N6O/c22-13-7-11(5-6-14(13)23)31(32)20(27)12-8-15(24)17(25)19-18(12)29-21(30-19)28-9-10-3-1-2-4-16(10)26/h1-8,27,32H,9,26H2,(H2,28,29,30)/b27-20-
• InChIKey: QFLOINAAUOLVSA-OOAXWGSJSA-N
• XLogP: 5.05
• TPSA: 114.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.85
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?

The IUPAC name of 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (CID 122704506) is 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.

What is the SMILES notation for 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?

The canonical SMILES for 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is [H]/N=C(/c1cc(F)c(F)c2nc(NCc3ccccc3N)[nH]c12)N(O)c1ccc(F)c(Cl)c1.

What is the InChIKey of 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?

The InChIKey is QFLOINAAUOLVSA-OOAXWGSJSA-N. The full InChI is InChI=1S/C21H16ClF3N6O/c22-13-7-11(5-6-14(13)23)31(32)20(27)12-8-15(24)17(25)19-18(12)29-21(30-19)28-9-10-3-1-2-4-16(10)26/h1-8,27,32H,9,26H2,(H2,28,29,30)/b27-20-.

What are the key properties of 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?

2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide has a molecular weight of 460.85 g/mol, XLogP of 5.05, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122704506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).