methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate

C8H9F3N2O4 — CID 103473228

IUPACmethyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C8H9F3N2O4/c1-15-7(14)2-6-12-5(13-17-6)3-16-4-8(9,10)11/h2-4H2,1H3
InChIKeyPYPNGTDHYCEQMB-UHFFFAOYSA-N
MW254.16 g/mol
LogP0.86
Rot. Bonds5

About methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate

methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 103473228) has the molecular formula C8H9F3N2O4 and a molecular weight of 254.16 g/mol. Its IUPAC name is methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID103473228
Molecular FormulaC8H9F3N2O4
Molecular Weight254.16 g/mol
Exact Mass254.05
IUPAC Namemethyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C8H9F3N2O4/c1-15-7(14)2-6-12-5(13-17-6)3-16-4-8(9,10)11/h2-4H2,1H3
InChIKeyPYPNGTDHYCEQMB-UHFFFAOYSA-N
XLogP0.86
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate (CID 103473228) is methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate is COC(=O)Cc1nc(COCC(F)(F)F)no1.
What is the InChIKey of methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is PYPNGTDHYCEQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4/c1-15-7(14)2-6-12-5(13-17-6)3-16-4-8(9,10)11/h2-4H2,1H3.
What are the key properties of methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate?
methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 254.16 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 103473228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).