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

C8H9F3N2O3 — CID 79474986

IUPACethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H9F3N2O3/c1-2-15-7(14)3-6-12-5(13-16-6)4-8(9,10)11/h2-4H2,1H3
InChIKeyXNKBYNLJGQJGDN-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.28
Rot. Bonds4

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

ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 79474986) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID79474986
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Nameethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H9F3N2O3/c1-2-15-7(14)3-6-12-5(13-16-6)4-8(9,10)11/h2-4H2,1H3
InChIKeyXNKBYNLJGQJGDN-UHFFFAOYSA-N
XLogP1.28
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.28
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]acetate?
The IUPAC name of ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate (CID 79474986) is ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate is CCOC(=O)Cc1nc(CC(F)(F)F)no1.
What is the InChIKey of ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is XNKBYNLJGQJGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-2-15-7(14)3-6-12-5(13-16-6)4-8(9,10)11/h2-4H2,1H3.
What are the key properties of ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate?
ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 238.16 g/mol, XLogP of 1.28, 4 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]acetate is sourced from PubChem (CID 79474986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).