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

C12H17F3N2O3 — CID 79953875

IUPAC2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCC(C)C(C)(Cc1nc(CCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C12H17F3N2O3/c1-7(2)11(3,10(18)19)6-9-16-8(17-20-9)4-5-12(13,14)15/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyUCRAPPYDEIATLO-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.85
Rot. Bonds6

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

2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (PubChem CID 79953875) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
PubChem CID79953875
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCC(C)C(C)(Cc1nc(CCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C12H17F3N2O3/c1-7(2)11(3,10(18)19)6-9-16-8(17-20-9)4-5-12(13,14)15/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyUCRAPPYDEIATLO-UHFFFAOYSA-N
XLogP2.85
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (CID 79953875) is 2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is CC(C)C(C)(Cc1nc(CCC(F)(F)F)no1)C(=O)O.
What is the InChIKey of 2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The InChIKey is UCRAPPYDEIATLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-7(2)11(3,10(18)19)6-9-16-8(17-20-9)4-5-12(13,14)15/h7H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid has a molecular weight of 294.27 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is sourced from PubChem (CID 79953875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).