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

C7H7F3N2O3 — CID 63379501

IUPACethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CC(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O3/c1-2-14-6(13)5-11-4(15-12-5)3-7(8,9)10/h2-3H2,1H3
InChIKeyGJQLGBKSQRGHHU-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.35
Rot. Bonds3

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

ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 63379501) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID63379501
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Nameethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CC(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O3/c1-2-14-6(13)5-11-4(15-12-5)3-7(8,9)10/h2-3H2,1H3
InChIKeyGJQLGBKSQRGHHU-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate (CID 63379501) is ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(CC(F)(F)F)n1.
What is the InChIKey of ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is GJQLGBKSQRGHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-2-14-6(13)5-11-4(15-12-5)3-7(8,9)10/h2-3H2,1H3.
What are the key properties of ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-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 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 63379501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).