5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole

C12H19F3N2O — CID 156800088

IUPAC5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole
SMILESCCc1nc(CCCCCCCC(F)(F)F)no1
InChIInChI=1S/C12H19F3N2O/c1-2-11-16-10(17-18-11)8-6-4-3-5-7-9-12(13,14)15/h2-9H2,1H3
InChIKeyZIBSVXBZIIBVJN-UHFFFAOYSA-N
MW264.29 g/mol
LogP4.08
Rot. Bonds8

About 5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole

5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole (PubChem CID 156800088) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole
PubChem CID156800088
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole
SMILESCCc1nc(CCCCCCCC(F)(F)F)no1
InChIInChI=1S/C12H19F3N2O/c1-2-11-16-10(17-18-11)8-6-4-3-5-7-9-12(13,14)15/h2-9H2,1H3
InChIKeyZIBSVXBZIIBVJN-UHFFFAOYSA-N
XLogP4.08
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole?
The IUPAC name of 5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole (CID 156800088) is 5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole is CCc1nc(CCCCCCCC(F)(F)F)no1.
What is the InChIKey of 5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole?
The InChIKey is ZIBSVXBZIIBVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-2-11-16-10(17-18-11)8-6-4-3-5-7-9-12(13,14)15/h2-9H2,1H3.
What are the key properties of 5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole?
5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole has a molecular weight of 264.29 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole is sourced from PubChem (CID 156800088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).