3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine

C₇H₅F₃N₂O₃ — CID 133105790

About 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine

3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine (PubChem CID 133105790) has the molecular formula C₇H₅F₃N₂O₃ and a molecular weight of 222.12 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine
• PubChem CID: 133105790
• Molecular Formula: C₇H₅F₃N₂O₃
• Molecular Weight: 222.12 g/mol
• Exact Mass: 222.03
• IUPAC Name: 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine
• SMILES: COc1cc(F)c(C(F)F)c([N+](=O)[O-])n1
• InChI: InChI=1S/C7H5F3N2O3/c1-15-4-2-3(8)5(6(9)10)7(11-4)12(13)14/h2,6H,1H3
• InChIKey: PCXHBAYDUURWGL-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 65.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	222.12
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine?

The IUPAC name of 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine (CID 133105790) is 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine.

What is the SMILES notation for 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine?

The canonical SMILES for 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine is COc1cc(F)c(C(F)F)c([N+](=O)[O-])n1.

What is the InChIKey of 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine?

The InChIKey is PCXHBAYDUURWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3/c1-15-4-2-3(8)5(6(9)10)7(11-4)12(13)14/h2,6H,1H3.

What are the key properties of 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine?

3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine has a molecular weight of 222.12 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine is sourced from PubChem (CID 133105790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 133105790 — identifiers, structure, computed properties (public domain)

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