ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C11H13F3N2O4 — CID 103473187

IUPACethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(COCC(F)(F)F)no2)CC1
InChIInChI=1S/C11H13F3N2O4/c1-2-19-9(17)10(3-4-10)8-15-7(16-20-8)5-18-6-11(12,13)14/h2-6H2,1H3
InChIKeyRLMNPWIGPIFUMK-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.74
Rot. Bonds6

About ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 103473187) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID103473187
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Nameethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(COCC(F)(F)F)no2)CC1
InChIInChI=1S/C11H13F3N2O4/c1-2-19-9(17)10(3-4-10)8-15-7(16-20-8)5-18-6-11(12,13)14/h2-6H2,1H3
InChIKeyRLMNPWIGPIFUMK-UHFFFAOYSA-N
XLogP1.74
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 103473187) is ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2nc(COCC(F)(F)F)no2)CC1.
What is the InChIKey of ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is RLMNPWIGPIFUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-2-19-9(17)10(3-4-10)8-15-7(16-20-8)5-18-6-11(12,13)14/h2-6H2,1H3.
What are the key properties of ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 294.23 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 103473187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).