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

C6H5F3N2O3 — CID 46835429

IUPACethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O3/c1-2-13-4(12)3-10-5(14-11-3)6(7,8)9/h2H2,1H3
InChIKeyWNEPHDBPGSJKEN-UHFFFAOYSA-N
MW210.11 g/mol
LogP1.27
Rot. Bonds2

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

ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 46835429) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID46835429
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Nameethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O3/c1-2-13-4(12)3-10-5(14-11-3)6(7,8)9/h2H2,1H3
InChIKeyWNEPHDBPGSJKEN-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate (CID 46835429) is ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C(F)(F)F)n1.
What is the InChIKey of ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is WNEPHDBPGSJKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c1-2-13-4(12)3-10-5(14-11-3)6(7,8)9/h2H2,1H3.
What are the key properties of ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(trifluoromethyl)-1,2,4-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 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 46835429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).