1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine

C₉H₁₂F₂N₄ — CID 116510996

About 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine

1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine (PubChem CID 116510996) has the molecular formula C₉H₁₂F₂N₄ and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine.

Molecular Properties

• Compound Name: 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine
• PubChem CID: 116510996
• Molecular Formula: C₉H₁₂F₂N₄
• Molecular Weight: 214.22 g/mol
• Exact Mass: 214.10
• IUPAC Name: 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine
• SMILES: C/N=C(\NN)Nc1c(F)ccc(C)c1F
• InChI: InChI=1S/C9H12F2N4/c1-5-3-4-6(10)8(7(5)11)14-9(13-2)15-12/h3-4H,12H2,1-2H3,(H2,13,14,15)
• InChIKey: ZUFDLDRDJPXEKF-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 62.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	214.22
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', '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 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine?

The IUPAC name of 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine (CID 116510996) is 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine.

What is the SMILES notation for 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine?

The canonical SMILES for 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine is C/N=C(\NN)Nc1c(F)ccc(C)c1F.

What is the InChIKey of 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine?

The InChIKey is ZUFDLDRDJPXEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4/c1-5-3-4-6(10)8(7(5)11)14-9(13-2)15-12/h3-4H,12H2,1-2H3,(H2,13,14,15).

What are the key properties of 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine?

1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine has a molecular weight of 214.22 g/mol, XLogP of 1.13, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-(2,6-difluoro-3-methylphenyl)-2-methylguanidine is sourced from PubChem (CID 116510996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116510996 — identifiers, structure, computed properties (public domain)

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