5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid

C₁₂H₁₆FN₃O₃ — CID 106234211

About 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid

5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid (PubChem CID 106234211) has the molecular formula C₁₂H₁₆FN₃O₃ and a molecular weight of 269.28 g/mol. Its IUPAC name is 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid
• PubChem CID: 106234211
• Molecular Formula: C₁₂H₁₆FN₃O₃
• Molecular Weight: 269.28 g/mol
• Exact Mass: 269.12
• IUPAC Name: 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid
• SMILES: NC(=O)CCCCNc1cc(F)c(C(=O)O)cc1N
• InChI: InChI=1S/C12H16FN3O3/c13-8-6-10(9(14)5-7(8)12(18)19)16-4-2-1-3-11(15)17/h5-6,16H,1-4,14H2,(H2,15,17)(H,18,19)
• InChIKey: GWKRWHUOEOAULV-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 118.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.28
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid?

The IUPAC name of 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid (CID 106234211) is 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid.

What is the SMILES notation for 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid?

The canonical SMILES for 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid is NC(=O)CCCCNc1cc(F)c(C(=O)O)cc1N.

What is the InChIKey of 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid?

The InChIKey is GWKRWHUOEOAULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c13-8-6-10(9(14)5-7(8)12(18)19)16-4-2-1-3-11(15)17/h5-6,16H,1-4,14H2,(H2,15,17)(H,18,19).

What are the key properties of 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid?

5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid has a molecular weight of 269.28 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 106234211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106234211 — identifiers, structure, computed properties (public domain)

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