Fluoro 3,4-diaminobenzoate

C₇H₇FN₂O₂ — CID 142205723

About Fluoro 3,4-diaminobenzoate

Fluoro 3,4-diaminobenzoate (PubChem CID 142205723) has the molecular formula C₇H₇FN₂O₂ and a molecular weight of 170.14 g/mol. Its IUPAC name is fluoro 3,4-diaminobenzoate.

Molecular Properties

• Compound Name: Fluoro 3,4-diaminobenzoate
• PubChem CID: 142205723
• Molecular Formula: C₇H₇FN₂O₂
• Molecular Weight: 170.14 g/mol
• Exact Mass: 170.05
• IUPAC Name: fluoro 3,4-diaminobenzoate
• SMILES: Nc1ccc(C(=O)OF)cc1N
• InChI: InChI=1S/C7H7FN2O2/c8-12-7(11)4-1-2-5(9)6(10)3-4/h1-3H,9-10H2
• InChIKey: RAWDKWXQSYJNOA-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 78.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	170.14
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Fluoro 3,4-diaminobenzoate?

The IUPAC name of Fluoro 3,4-diaminobenzoate (CID 142205723) is fluoro 3,4-diaminobenzoate.

What is the SMILES notation for Fluoro 3,4-diaminobenzoate?

The canonical SMILES for Fluoro 3,4-diaminobenzoate is Nc1ccc(C(=O)OF)cc1N.

What is the InChIKey of Fluoro 3,4-diaminobenzoate?

The InChIKey is RAWDKWXQSYJNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2O2/c8-12-7(11)4-1-2-5(9)6(10)3-4/h1-3H,9-10H2.

What are the key properties of Fluoro 3,4-diaminobenzoate?

Fluoro 3,4-diaminobenzoate has a molecular weight of 170.14 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Fluoro 3,4-diaminobenzoate is sourced from PubChem (CID 142205723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142205723 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.