2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone

C12H6BrF4NO2 — CID 87370624

IUPAC2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
SMILESO=C(CBr)c1c(-c2cccc(F)c2)noc1C(F)(F)F
InChIInChI=1S/C12H6BrF4NO2/c13-5-8(19)9-10(6-2-1-3-7(14)4-6)18-20-11(9)12(15,16)17/h1-4H,5H2
InChIKeyHVLCIMJGQAVZSZ-UHFFFAOYSA-N
MW352.08 g/mol
LogP4.08
Rot. Bonds3

About 2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone

2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone (PubChem CID 87370624) has the molecular formula C12H6BrF4NO2 and a molecular weight of 352.08 g/mol. Its IUPAC name is 2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
PubChem CID87370624
Molecular FormulaC12H6BrF4NO2
Molecular Weight352.08 g/mol
Exact Mass350.95
IUPAC Name2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
SMILESO=C(CBr)c1c(-c2cccc(F)c2)noc1C(F)(F)F
InChIInChI=1S/C12H6BrF4NO2/c13-5-8(19)9-10(6-2-1-3-7(14)4-6)18-20-11(9)12(15,16)17/h1-4H,5H2
InChIKeyHVLCIMJGQAVZSZ-UHFFFAOYSA-N
XLogP4.08
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.08
LogP ≤ 54.08
H-Bond Donors ≤ 50
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-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone (CID 87370624) is 2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone is O=C(CBr)c1c(-c2cccc(F)c2)noc1C(F)(F)F.
What is the InChIKey of 2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
The InChIKey is HVLCIMJGQAVZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF4NO2/c13-5-8(19)9-10(6-2-1-3-7(14)4-6)18-20-11(9)12(15,16)17/h1-4H,5H2.
What are the key properties of 2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone has a molecular weight of 352.08 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 87370624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).