1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone

C6H5F3N2O3 — CID 170024181

IUPAC1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone
SMILESCC(=O)c1nonc1COC(F)(F)F
InChIInChI=1S/C6H5F3N2O3/c1-3(12)5-4(10-14-11-5)2-13-6(7,8)9/h2H2,1H3
InChIKeyCKHGPPAEBPRSKU-UHFFFAOYSA-N
MW210.11 g/mol
LogP1.31
Rot. Bonds3

About 1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone

1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone (PubChem CID 170024181) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone
PubChem CID170024181
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Name1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone
SMILESCC(=O)c1nonc1COC(F)(F)F
InChIInChI=1S/C6H5F3N2O3/c1-3(12)5-4(10-14-11-5)2-13-6(7,8)9/h2H2,1H3
InChIKeyCKHGPPAEBPRSKU-UHFFFAOYSA-N
XLogP1.31
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone (CID 170024181) is 1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone is CC(=O)c1nonc1COC(F)(F)F.
What is the InChIKey of 1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone?
The InChIKey is CKHGPPAEBPRSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c1-3(12)5-4(10-14-11-5)2-13-6(7,8)9/h2H2,1H3.
What are the key properties of 1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone?
1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone has a molecular weight of 210.11 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 170024181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).