1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine

C₁₃H₁₃FN₂ — CID 43168899

About 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine

1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine (PubChem CID 43168899) has the molecular formula C₁₃H₁₃FN₂ and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine
• PubChem CID: 43168899
• Molecular Formula: C₁₃H₁₃FN₂
• Molecular Weight: 216.26 g/mol
• Exact Mass: 216.11
• IUPAC Name: 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine
• SMILES: Cc1ccc(Nc2ccccc2F)c(N)c1
• InChI: InChI=1S/C13H13FN2/c1-9-6-7-13(11(15)8-9)16-12-5-3-2-4-10(12)14/h2-8,16H,15H2,1H3
• InChIKey: KEGJWWCZLUWEJT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	216.26
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine?

The IUPAC name of 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine (CID 43168899) is 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine.

What is the SMILES notation for 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine?

The canonical SMILES for 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine is Cc1ccc(Nc2ccccc2F)c(N)c1.

What is the InChIKey of 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine?

The InChIKey is KEGJWWCZLUWEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2/c1-9-6-7-13(11(15)8-9)16-12-5-3-2-4-10(12)14/h2-8,16H,15H2,1H3.

What are the key properties of 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine?

1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine has a molecular weight of 216.26 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 43168899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 43168899 — identifiers, structure, computed properties (public domain)

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