2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one

C₈H₈BrF₂NO₂ — CID 118815745

About 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one

2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one (PubChem CID 118815745) has the molecular formula C₈H₈BrF₂NO₂ and a molecular weight of 268.06 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one.

Molecular Properties

• Compound Name: 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one
• PubChem CID: 118815745
• Molecular Formula: C₈H₈BrF₂NO₂
• Molecular Weight: 268.06 g/mol
• Exact Mass: 266.97
• IUPAC Name: 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one
• SMILES: O=c1c(C(F)F)c[nH]c(CBr)c1CO
• InChI: InChI=1S/C8H8BrF2NO2/c9-1-6-5(3-13)7(14)4(2-12-6)8(10)11/h2,8,13H,1,3H2,(H,12,14)
• InChIKey: NSTPNTKNXJOETM-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 53.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.06
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one?

The IUPAC name of 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one (CID 118815745) is 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one.

What is the SMILES notation for 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one?

The canonical SMILES for 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one is O=c1c(C(F)F)c[nH]c(CBr)c1CO.

What is the InChIKey of 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one?

The InChIKey is NSTPNTKNXJOETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2NO2/c9-1-6-5(3-13)7(14)4(2-12-6)8(10)11/h2,8,13H,1,3H2,(H,12,14).

What are the key properties of 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one?

2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one has a molecular weight of 268.06 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)-5-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-4-one is sourced from PubChem (CID 118815745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118815745 — identifiers, structure, computed properties (public domain)

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