2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone

C11H8BrF2NO2 — CID 91610464

IUPAC2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone
SMILESO=C(CBr)C1=CC(c2c(F)cccc2F)ON1
InChIInChI=1S/C11H8BrF2NO2/c12-5-9(16)8-4-10(17-15-8)11-6(13)2-1-3-7(11)14/h1-4,10,15H,5H2
InChIKeyXWRYRZDKFDGZIC-UHFFFAOYSA-N
MW304.09 g/mol
LogP2.39
Rot. Bonds3

About 2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone

2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone (PubChem CID 91610464) has the molecular formula C11H8BrF2NO2 and a molecular weight of 304.09 g/mol. Its IUPAC name is 2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone
PubChem CID91610464
Molecular FormulaC11H8BrF2NO2
Molecular Weight304.09 g/mol
Exact Mass302.97
IUPAC Name2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone
SMILESO=C(CBr)C1=CC(c2c(F)cccc2F)ON1
InChIInChI=1S/C11H8BrF2NO2/c12-5-9(16)8-4-10(17-15-8)11-6(13)2-1-3-7(11)14/h1-4,10,15H,5H2
InChIKeyXWRYRZDKFDGZIC-UHFFFAOYSA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone?
The IUPAC name of 2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone (CID 91610464) is 2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone?
The canonical SMILES for 2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone is O=C(CBr)C1=CC(c2c(F)cccc2F)ON1.
What is the InChIKey of 2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone?
The InChIKey is XWRYRZDKFDGZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO2/c12-5-9(16)8-4-10(17-15-8)11-6(13)2-1-3-7(11)14/h1-4,10,15H,5H2.
What are the key properties of 2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone?
2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone has a molecular weight of 304.09 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone is sourced from PubChem (CID 91610464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).