5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

C9H13F3N2O3 — CID 55243253

IUPAC5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H13F3N2O3/c1-3-15-8(16-4-2)7-13-6(14-17-7)5-9(10,11)12/h8H,3-5H2,1-2H3
InChIKeyMECOPYRGGXFUIK-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.25
Rot. Bonds6

About 5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 55243253) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID55243253
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H13F3N2O3/c1-3-15-8(16-4-2)7-13-6(14-17-7)5-9(10,11)12/h8H,3-5H2,1-2H3
InChIKeyMECOPYRGGXFUIK-UHFFFAOYSA-N
XLogP2.25
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 55243253) is 5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is CCOC(OCC)c1nc(CC(F)(F)F)no1.
What is the InChIKey of 5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is MECOPYRGGXFUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-3-15-8(16-4-2)7-13-6(14-17-7)5-9(10,11)12/h8H,3-5H2,1-2H3.
What are the key properties of 5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 254.21 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 55243253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).