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

C6H5F3N2O3 — CID 154642752

IUPACethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1nonc1C(F)(F)F
InChIInChI=1S/C6H5F3N2O3/c1-2-13-5(12)3-4(6(7,8)9)11-14-10-3/h2H2,1H3
InChIKeyOGFGNEHBFPNDDB-UHFFFAOYSA-N
MW210.11 g/mol
LogP1.27
Rot. Bonds2

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

ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate (PubChem CID 154642752) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate
PubChem CID154642752
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Nameethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1nonc1C(F)(F)F
InChIInChI=1S/C6H5F3N2O3/c1-2-13-5(12)3-4(6(7,8)9)11-14-10-3/h2H2,1H3
InChIKeyOGFGNEHBFPNDDB-UHFFFAOYSA-N
XLogP1.27
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(trifluoromethyl)-1,2,5-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 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate (CID 154642752) is ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate is CCOC(=O)c1nonc1C(F)(F)F.
What is the InChIKey of ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate?
The InChIKey is OGFGNEHBFPNDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c1-2-13-5(12)3-4(6(7,8)9)11-14-10-3/h2H2,1H3.
What are the key properties of ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate?
ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate has a molecular weight of 210.11 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate is sourced from PubChem (CID 154642752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).