4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid

C₁₀H₁₀F₂N₂O₃ — CID 169264781

About 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid

4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid (PubChem CID 169264781) has the molecular formula C₁₀H₁₀F₂N₂O₃ and a molecular weight of 244.20 g/mol. Its IUPAC name is 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid
• PubChem CID: 169264781
• Molecular Formula: C₁₀H₁₀F₂N₂O₃
• Molecular Weight: 244.20 g/mol
• Exact Mass: 244.07
• IUPAC Name: 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)cc(/C=N/C(F)F)c1N
• InChI: InChI=1S/C10H10F2N2O3/c1-17-7-3-5(9(15)16)2-6(8(7)13)4-14-10(11)12/h2-4,10H,13H2,1H3,(H,15,16)/b14-4+
• InChIKey: PYCNMIYDAZRYEL-LNKIKWGQSA-N
• XLogP: 1.62
• TPSA: 84.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.20
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid?

The IUPAC name of 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid (CID 169264781) is 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid.

What is the SMILES notation for 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid?

The canonical SMILES for 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(/C=N/C(F)F)c1N.

What is the InChIKey of 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid?

The InChIKey is PYCNMIYDAZRYEL-LNKIKWGQSA-N. The full InChI is InChI=1S/C10H10F2N2O3/c1-17-7-3-5(9(15)16)2-6(8(7)13)4-14-10(11)12/h2-4,10H,13H2,1H3,(H,15,16)/b14-4+.

What are the key properties of 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid?

4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid has a molecular weight of 244.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid is sourced from PubChem (CID 169264781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169264781 — identifiers, structure, computed properties (public domain)

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