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

C10H13F3N2O3 — CID 79475311

IUPACethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O3/c1-3-6(9(16)17-4-2)8-14-7(15-18-8)5-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyYMZVKTVPXNVTPI-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.23
Rot. Bonds5

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

ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 79475311) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID79475311
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Nameethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O3/c1-3-6(9(16)17-4-2)8-14-7(15-18-8)5-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyYMZVKTVPXNVTPI-UHFFFAOYSA-N
XLogP2.23
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 79475311) is ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)c1nc(CC(F)(F)F)no1.
What is the InChIKey of ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is YMZVKTVPXNVTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-3-6(9(16)17-4-2)8-14-7(15-18-8)5-10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 266.22 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 79475311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).