2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone

C₁₀H₆BrF₂NO₂ — CID 131373558

About 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone

2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone (PubChem CID 131373558) has the molecular formula C₁₀H₆BrF₂NO₂ and a molecular weight of 290.06 g/mol. Its IUPAC name is 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
• PubChem CID: 131373558
• Molecular Formula: C₁₀H₆BrF₂NO₂
• Molecular Weight: 290.06 g/mol
• Exact Mass: 288.95
• IUPAC Name: 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
• SMILES: O=C(CBr)c1ccc2nc(C(F)F)oc2c1
• InChI: InChI=1S/C10H6BrF2NO2/c11-4-7(15)5-1-2-6-8(3-5)16-10(14-6)9(12)13/h1-3,9H,4H2
• InChIKey: HLTGPVBFBLCTBZ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 43.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.06
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone?

The IUPAC name of 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone (CID 131373558) is 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone.

What is the SMILES notation for 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone?

The canonical SMILES for 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone is O=C(CBr)c1ccc2nc(C(F)F)oc2c1.

What is the InChIKey of 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone?

The InChIKey is HLTGPVBFBLCTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2NO2/c11-4-7(15)5-1-2-6-8(3-5)16-10(14-6)9(12)13/h1-3,9H,4H2.

What are the key properties of 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone?

2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone has a molecular weight of 290.06 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone is sourced from PubChem (CID 131373558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131373558 — identifiers, structure, computed properties (public domain)

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