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

C12H17F3N2O4 — CID 103473235

IUPAC2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc(COCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-3-11(4-2,10(18)19)5-9-16-8(17-21-9)6-20-7-12(13,14)15/h3-7H2,1-2H3,(H,18,19)
InChIKeyPIICNOYYQAICLI-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.58
Rot. Bonds8

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

2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (PubChem CID 103473235) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
PubChem CID103473235
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc(COCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-3-11(4-2,10(18)19)5-9-16-8(17-21-9)6-20-7-12(13,14)15/h3-7H2,1-2H3,(H,18,19)
InChIKeyPIICNOYYQAICLI-UHFFFAOYSA-N
XLogP2.58
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (CID 103473235) is 2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is CCC(CC)(Cc1nc(COCC(F)(F)F)no1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The InChIKey is PIICNOYYQAICLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-3-11(4-2,10(18)19)5-9-16-8(17-21-9)6-20-7-12(13,14)15/h3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid has a molecular weight of 310.27 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is sourced from PubChem (CID 103473235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).