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

C12H17F3N2O3 — CID 79952976

IUPAC2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc(CCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C12H17F3N2O3/c1-3-11(4-2,10(18)19)7-9-16-8(17-20-9)5-6-12(13,14)15/h3-7H2,1-2H3,(H,18,19)
InChIKeyKLHHDUJJGKJJPC-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.00
Rot. Bonds7

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

2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (PubChem CID 79952976) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
PubChem CID79952976
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc(CCC(F)(F)F)no1)C(=O)O
InChIInChI=1S/C12H17F3N2O3/c1-3-11(4-2,10(18)19)7-9-16-8(17-20-9)5-6-12(13,14)15/h3-7H2,1-2H3,(H,18,19)
InChIKeyKLHHDUJJGKJJPC-UHFFFAOYSA-N
XLogP3.00
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid with MolForge

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Related Compounds

3-(1,1-Dimethylethyl)-1,2,4-oxadiazole-5-propanoic acid
CID 33789418
1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 61392812
1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid
CID 61392822
1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 61392823
2,3-Dimethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392824
2-Ethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392836
3-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 61392862
3,3-Dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62934903
2,2-Dimethyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64835004
2-[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 79952704
3-[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 79952977
1-[[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 79953533

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (CID 79952976) is 2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is CCC(CC)(Cc1nc(CCC(F)(F)F)no1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The InChIKey is KLHHDUJJGKJJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-3-11(4-2,10(18)19)7-9-16-8(17-20-9)5-6-12(13,14)15/h3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
2-ethyl-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 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is sourced from PubChem (CID 79952976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).