ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate

C12H17F3N2O3 — CID 79472780

IUPACethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C12H17F3N2O3/c1-4-11(5-2,10(18)19-6-3)9-16-8(17-20-9)7-12(13,14)15/h4-7H2,1-3H3
InChIKeyJKSXDBPHHFUYOX-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.80
Rot. Bonds6

About ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate

ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 79472780) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID79472780
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Nameethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C12H17F3N2O3/c1-4-11(5-2,10(18)19-6-3)9-16-8(17-20-9)7-12(13,14)15/h4-7H2,1-3H3
InChIKeyJKSXDBPHHFUYOX-UHFFFAOYSA-N
XLogP2.80
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 79472780) is ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)(CC)c1nc(CC(F)(F)F)no1.
What is the InChIKey of ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is JKSXDBPHHFUYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-4-11(5-2,10(18)19-6-3)9-16-8(17-20-9)7-12(13,14)15/h4-7H2,1-3H3.
What are the key properties of ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 294.27 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 79472780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).