ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate

C11H13F3N2O3 — CID 79471938

IUPACethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CC(F)(F)F)no2)CCC1
InChIInChI=1S/C11H13F3N2O3/c1-2-18-9(17)10(4-3-5-10)8-15-7(16-19-8)6-11(12,13)14/h2-6H2,1H3
InChIKeyVSNJRDCPMZUXPV-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.16
Rot. Bonds4

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

ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (PubChem CID 79471938) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
PubChem CID79471938
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Nameethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CC(F)(F)F)no2)CCC1
InChIInChI=1S/C11H13F3N2O3/c1-2-18-9(17)10(4-3-5-10)8-15-7(16-19-8)6-11(12,13)14/h2-6H2,1H3
InChIKeyVSNJRDCPMZUXPV-UHFFFAOYSA-N
XLogP2.16
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (CID 79471938) is ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is CCOC(=O)C1(c2nc(CC(F)(F)F)no2)CCC1.
What is the InChIKey of ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The InChIKey is VSNJRDCPMZUXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-2-18-9(17)10(4-3-5-10)8-15-7(16-19-8)6-11(12,13)14/h2-6H2,1H3.
What are the key properties of ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate has a molecular weight of 278.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 79471938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).