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

C12H15F3N2O4 — CID 103146476

IUPACethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CCOCC(F)(F)F)no2)CC1
InChIInChI=1S/C12H15F3N2O4/c1-2-20-10(18)11(4-5-11)9-16-8(17-21-9)3-6-19-7-12(13,14)15/h2-7H2,1H3
InChIKeyJDNCBOFORGQGOK-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.79
Rot. Bonds7

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

ethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 103146476) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is ethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID103146476
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Nameethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CCOCC(F)(F)F)no2)CC1
InChIInChI=1S/C12H15F3N2O4/c1-2-20-10(18)11(4-5-11)9-16-8(17-21-9)3-6-19-7-12(13,14)15/h2-7H2,1H3
InChIKeyJDNCBOFORGQGOK-UHFFFAOYSA-N
XLogP1.79
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 103146476) is ethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2nc(CCOCC(F)(F)F)no2)CC1.
What is the InChIKey of ethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is JDNCBOFORGQGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-2-20-10(18)11(4-5-11)9-16-8(17-21-9)3-6-19-7-12(13,14)15/h2-7H2,1H3.
What are the key properties of ethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
ethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 308.26 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 103146476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).