4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde

C₈H₈F₂N₂O₂ — CID 118823507

About 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde

4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde (PubChem CID 118823507) has the molecular formula C₈H₈F₂N₂O₂ and a molecular weight of 202.16 g/mol. Its IUPAC name is 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde
• PubChem CID: 118823507
• Molecular Formula: C₈H₈F₂N₂O₂
• Molecular Weight: 202.16 g/mol
• Exact Mass: 202.06
• IUPAC Name: 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde
• SMILES: NCc1cc(=O)[nH]c(C=O)c1C(F)F
• InChI: InChI=1S/C8H8F2N2O2/c9-8(10)7-4(2-11)1-6(14)12-5(7)3-13/h1,3,8H,2,11H2,(H,12,14)
• InChIKey: ZABVADLPTUZTJY-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 75.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	202.16
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde?

The IUPAC name of 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde (CID 118823507) is 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde.

What is the SMILES notation for 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde?

The canonical SMILES for 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde is NCc1cc(=O)[nH]c(C=O)c1C(F)F.

What is the InChIKey of 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde?

The InChIKey is ZABVADLPTUZTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O2/c9-8(10)7-4(2-11)1-6(14)12-5(7)3-13/h1,3,8H,2,11H2,(H,12,14).

What are the key properties of 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde?

4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde has a molecular weight of 202.16 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde is sourced from PubChem (CID 118823507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118823507 — identifiers, structure, computed properties (public domain)

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