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

C12H17F3N2O4 — CID 103146465

IUPACethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H17F3N2O4/c1-3-8(11(18)20-4-2)10-16-9(17-21-10)5-6-19-7-12(13,14)15/h8H,3-7H2,1-2H3
InChIKeyDPMMIPXVQRIKGE-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.25
Rot. Bonds8

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

ethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 103146465) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is ethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID103146465
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Nameethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H17F3N2O4/c1-3-8(11(18)20-4-2)10-16-9(17-21-10)5-6-19-7-12(13,14)15/h8H,3-7H2,1-2H3
InChIKeyDPMMIPXVQRIKGE-UHFFFAOYSA-N
XLogP2.25
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.25
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 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 103146465) is ethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of ethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is DPMMIPXVQRIKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-3-8(11(18)20-4-2)10-16-9(17-21-10)5-6-19-7-12(13,14)15/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 310.27 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 103146465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).