3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one

C9H5BrFNO2 — CID 130170897

IUPAC3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one
SMILESO=c1cc(-c2ccc(F)c(Br)c2)[nH]o1
InChIInChI=1S/C9H5BrFNO2/c10-6-3-5(1-2-7(6)11)8-4-9(13)14-12-8/h1-4,12H
InChIKeyVZLBBYSHFFXHGF-UHFFFAOYSA-N
MW258.05 g/mol
LogP2.54
Rot. Bonds1

About 3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one

3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one (PubChem CID 130170897) has the molecular formula C9H5BrFNO2 and a molecular weight of 258.05 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one
PubChem CID130170897
Molecular FormulaC9H5BrFNO2
Molecular Weight258.05 g/mol
Exact Mass256.95
IUPAC Name3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one
SMILESO=c1cc(-c2ccc(F)c(Br)c2)[nH]o1
InChIInChI=1S/C9H5BrFNO2/c10-6-3-5(1-2-7(6)11)8-4-9(13)14-12-8/h1-4,12H
InChIKeyVZLBBYSHFFXHGF-UHFFFAOYSA-N
XLogP2.54
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Phenylmaleisoimide
CID 568654
isoxazol-5(2H)-one, 4-bromo-3-phenyl-
CID 3824510
3-(4-Fluorophenyl)-1,2-oxazol-5-ol
CID 75359316
4-(2-aminoethyl)-3-(3-bromophenyl)-5(2H)-isoxazolone
CID 4715308
3-(2-Fluorophenyl)-1,2-oxazol-5-ol
CID 75359324
3-(3-Fluorophenyl)-1,2-oxazol-5-ol
CID 75359327
3-(2,4-Difluorophenyl)-1,2-oxazol-5-ol
CID 75359343
3-(3,5-Difluorophenyl)-1,2-oxazol-5-ol
CID 75359344
3-(2,6-Difluorophenyl)-1,2-oxazol-5-ol
CID 75359345
3-(3,4-Difluorophenyl)-5-hydroxyisoxazole
CID 95656305
3-(3-fluoro-4-methylphenyl)-2H-1,2-oxazol-5-one
CID 130170888
3-(2,5-Difluorophenyl)-5-hydroxyisoxazole
CID 130170898

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one (CID 130170897) is 3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one is O=c1cc(-c2ccc(F)c(Br)c2)[nH]o1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one?
The InChIKey is VZLBBYSHFFXHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO2/c10-6-3-5(1-2-7(6)11)8-4-9(13)14-12-8/h1-4,12H.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one?
3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one has a molecular weight of 258.05 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-2H-1,2-oxazol-5-one is sourced from PubChem (CID 130170897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).