2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid

C13H20F2N2O4 — CID 103146500

IUPAC2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc(CCOCC(F)F)no1)C(=O)O
InChIInChI=1S/C13H20F2N2O4/c1-3-13(4-2,12(18)19)7-11-16-10(17-21-11)5-6-20-8-9(14)15/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyLUKZKZDGQATQAG-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.33
Rot. Bonds10

About 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid

2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid (PubChem CID 103146500) has the molecular formula C13H20F2N2O4 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid
PubChem CID103146500
Molecular FormulaC13H20F2N2O4
Molecular Weight306.31 g/mol
Exact Mass306.14
IUPAC Name2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc(CCOCC(F)F)no1)C(=O)O
InChIInChI=1S/C13H20F2N2O4/c1-3-13(4-2,12(18)19)7-11-16-10(17-21-11)5-6-20-8-9(14)15/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyLUKZKZDGQATQAG-UHFFFAOYSA-N
XLogP2.33
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.33
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 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid (CID 103146500) is 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nc(CCOCC(F)F)no1)C(=O)O.
What is the InChIKey of 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid?
The InChIKey is LUKZKZDGQATQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O4/c1-3-13(4-2,12(18)19)7-11-16-10(17-21-11)5-6-20-8-9(14)15/h9H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid?
2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid has a molecular weight of 306.31 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 103146500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).