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

C10H13F3N2O4 — CID 103210001

IUPAC4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(CCOCC(F)(F)F)o1
InChIInChI=1S/C10H13F3N2O4/c11-10(12,13)6-18-5-4-8-15-14-7(19-8)2-1-3-9(16)17/h1-6H2,(H,16,17)
InChIKeyOHJFPXACAFJSNW-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.60
Rot. Bonds8

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

4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 103210001) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID103210001
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(CCOCC(F)(F)F)o1
InChIInChI=1S/C10H13F3N2O4/c11-10(12,13)6-18-5-4-8-15-14-7(19-8)2-1-3-9(16)17/h1-6H2,(H,16,17)
InChIKeyOHJFPXACAFJSNW-UHFFFAOYSA-N
XLogP1.60
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.60
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 4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid (CID 103210001) is 4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(CCOCC(F)(F)F)o1.
What is the InChIKey of 4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is OHJFPXACAFJSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c11-10(12,13)6-18-5-4-8-15-14-7(19-8)2-1-3-9(16)17/h1-6H2,(H,16,17).
What are the key properties of 4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 282.22 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 103210001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).