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

C6H4F3NO2 — CID 82654022

IUPAC1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1conc1C(F)(F)F
InChIInChI=1S/C6H4F3NO2/c1-3(11)4-2-12-10-5(4)6(7,8)9/h2H,1H3
InChIKeyFNPMLMHXJNYTBQ-UHFFFAOYSA-N
MW179.10 g/mol
LogP1.90
Rot. Bonds1

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

1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone (PubChem CID 82654022) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
PubChem CID82654022
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1conc1C(F)(F)F
InChIInChI=1S/C6H4F3NO2/c1-3(11)4-2-12-10-5(4)6(7,8)9/h2H,1H3
InChIKeyFNPMLMHXJNYTBQ-UHFFFAOYSA-N
XLogP1.90
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone (CID 82654022) is 1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone is CC(=O)c1conc1C(F)(F)F.
What is the InChIKey of 1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
The InChIKey is FNPMLMHXJNYTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2/c1-3(11)4-2-12-10-5(4)6(7,8)9/h2H,1H3.
What are the key properties of 1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone has a molecular weight of 179.10 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 82654022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).