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

C12H17F3N2O4 — CID 103473217

IUPAC2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCC(C)C(C)(Cc1nc(COCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-7(2)11(3,10(18)19)4-9-16-8(17-21-9)5-20-6-12(13,14)15/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyYUGOPEFKXGKWNA-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.44
Rot. Bonds7

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

2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (PubChem CID 103473217) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
PubChem CID103473217
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCC(C)C(C)(Cc1nc(COCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-7(2)11(3,10(18)19)4-9-16-8(17-21-9)5-20-6-12(13,14)15/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyYUGOPEFKXGKWNA-UHFFFAOYSA-N
XLogP2.44
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (CID 103473217) is 2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is CC(C)C(C)(Cc1nc(COCC(F)(F)F)no1)C(=O)O.
What is the InChIKey of 2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The InChIKey is YUGOPEFKXGKWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-7(2)11(3,10(18)19)4-9-16-8(17-21-9)5-20-6-12(13,14)15/h7H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
2,3-dimethyl-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 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is sourced from PubChem (CID 103473217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).