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

C7H5BrF3NO2 — CID 19974131

IUPAC2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILESCc1oc(C(F)(F)F)nc1C(=O)CBr
InChIInChI=1S/C7H5BrF3NO2/c1-3-5(4(13)2-8)12-6(14-3)7(9,10)11/h2H2,1H3
InChIKeyJZCNVJWGVGMKRU-UHFFFAOYSA-N
MW272.02 g/mol
LogP2.58
Rot. Bonds2

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

2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 19974131) has the molecular formula C7H5BrF3NO2 and a molecular weight of 272.02 g/mol. Its IUPAC name is 2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
PubChem CID19974131
Molecular FormulaC7H5BrF3NO2
Molecular Weight272.02 g/mol
Exact Mass270.95
IUPAC Name2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILESCc1oc(C(F)(F)F)nc1C(=O)CBr
InChIInChI=1S/C7H5BrF3NO2/c1-3-5(4(13)2-8)12-6(14-3)7(9,10)11/h2H2,1H3
InChIKeyJZCNVJWGVGMKRU-UHFFFAOYSA-N
XLogP2.58
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.02
LogP ≤ 52.58
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-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (CID 19974131) is 2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is Cc1oc(C(F)(F)F)nc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is JZCNVJWGVGMKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO2/c1-3-5(4(13)2-8)12-6(14-3)7(9,10)11/h2H2,1H3.
What are the key properties of 2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 272.02 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 19974131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).