ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate

C7H7F3N2O3 — CID 154987811

IUPACethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1nonc1CC(F)(F)F
InChIInChI=1S/C7H7F3N2O3/c1-2-14-6(13)5-4(11-15-12-5)3-7(8,9)10/h2-3H2,1H3
InChIKeyOSDFNJKCKDIFGC-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.35
Rot. Bonds3

About ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate

ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate (PubChem CID 154987811) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
PubChem CID154987811
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Nameethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1nonc1CC(F)(F)F
InChIInChI=1S/C7H7F3N2O3/c1-2-14-6(13)5-4(11-15-12-5)3-7(8,9)10/h2-3H2,1H3
InChIKeyOSDFNJKCKDIFGC-UHFFFAOYSA-N
XLogP1.35
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate (CID 154987811) is ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate is CCOC(=O)c1nonc1CC(F)(F)F.
What is the InChIKey of ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
The InChIKey is OSDFNJKCKDIFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-2-14-6(13)5-4(11-15-12-5)3-7(8,9)10/h2-3H2,1H3.
What are the key properties of ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate has a molecular weight of 224.14 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate is sourced from PubChem (CID 154987811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).