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

C11H13F3N2O4 — CID 103146475

IUPACmethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(CCOCC(F)(F)F)no2)CC1
InChIInChI=1S/C11H13F3N2O4/c1-18-9(17)10(3-4-10)8-15-7(16-20-8)2-5-19-6-11(12,13)14/h2-6H2,1H3
InChIKeyDALQFMNKFHRAMJ-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.40
Rot. Bonds6

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

methyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 103146475) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is methyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID103146475
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Namemethyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(CCOCC(F)(F)F)no2)CC1
InChIInChI=1S/C11H13F3N2O4/c1-18-9(17)10(3-4-10)8-15-7(16-20-8)2-5-19-6-11(12,13)14/h2-6H2,1H3
InChIKeyDALQFMNKFHRAMJ-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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 methyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 103146475) is methyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2nc(CCOCC(F)(F)F)no2)CC1.
What is the InChIKey of methyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is DALQFMNKFHRAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-18-9(17)10(3-4-10)8-15-7(16-20-8)2-5-19-6-11(12,13)14/h2-6H2,1H3.
What are the key properties of methyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
methyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 294.23 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 103146475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).