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

C6H3ClF3NO2 — CID 84679894

IUPAC1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)noc1Cl
InChIInChI=1S/C6H3ClF3NO2/c1-2(12)3-4(6(8,9)10)11-13-5(3)7/h1H3
InChIKeyUIPPPKFTSJOWDU-UHFFFAOYSA-N
MW213.54 g/mol
LogP2.55
Rot. Bonds1

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

1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone (PubChem CID 84679894) has the molecular formula C6H3ClF3NO2 and a molecular weight of 213.54 g/mol. Its IUPAC name is 1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
PubChem CID84679894
Molecular FormulaC6H3ClF3NO2
Molecular Weight213.54 g/mol
Exact Mass212.98
IUPAC Name1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)noc1Cl
InChIInChI=1S/C6H3ClF3NO2/c1-2(12)3-4(6(8,9)10)11-13-5(3)7/h1H3
InChIKeyUIPPPKFTSJOWDU-UHFFFAOYSA-N
XLogP2.55
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.54
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone (CID 84679894) is 1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone is CC(=O)c1c(C(F)(F)F)noc1Cl.
What is the InChIKey of 1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
The InChIKey is UIPPPKFTSJOWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF3NO2/c1-2(12)3-4(6(8,9)10)11-13-5(3)7/h1H3.
What are the key properties of 1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone?
1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone has a molecular weight of 213.54 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 84679894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).