5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid

C7H7F3N2O4 — CID 103211864

IUPAC5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(CCOCC(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O4/c8-7(9,10)3-15-2-1-4-11-5(6(13)14)12-16-4/h1-3H2,(H,13,14)
InChIKeyGIPGQHSCUAZFQA-UHFFFAOYSA-N
MW240.14 g/mol
LogP0.89
Rot. Bonds5

About 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid

5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 103211864) has the molecular formula C7H7F3N2O4 and a molecular weight of 240.14 g/mol. Its IUPAC name is 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID103211864
Molecular FormulaC7H7F3N2O4
Molecular Weight240.14 g/mol
Exact Mass240.04
IUPAC Name5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(CCOCC(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O4/c8-7(9,10)3-15-2-1-4-11-5(6(13)14)12-16-4/h1-3H2,(H,13,14)
InChIKeyGIPGQHSCUAZFQA-UHFFFAOYSA-N
XLogP0.89
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid (CID 103211864) is 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid is O=C(O)c1noc(CCOCC(F)(F)F)n1.
What is the InChIKey of 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is GIPGQHSCUAZFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O4/c8-7(9,10)3-15-2-1-4-11-5(6(13)14)12-16-4/h1-3H2,(H,13,14).
What are the key properties of 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid?
5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 240.14 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 103211864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).