ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate

C11H15F3N2O3 — CID 79475066

IUPACethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(c1nc(CC(F)(F)F)no1)C(C)C
InChIInChI=1S/C11H15F3N2O3/c1-4-18-10(17)8(6(2)3)9-15-7(16-19-9)5-11(12,13)14/h6,8H,4-5H2,1-3H3
InChIKeyMFXIFBHKPLBBOB-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.48
Rot. Bonds5

About ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate

ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 79475066) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID79475066
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Nameethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(c1nc(CC(F)(F)F)no1)C(C)C
InChIInChI=1S/C11H15F3N2O3/c1-4-18-10(17)8(6(2)3)9-15-7(16-19-9)5-11(12,13)14/h6,8H,4-5H2,1-3H3
InChIKeyMFXIFBHKPLBBOB-UHFFFAOYSA-N
XLogP2.48
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 79475066) is ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(c1nc(CC(F)(F)F)no1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is MFXIFBHKPLBBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-4-18-10(17)8(6(2)3)9-15-7(16-19-9)5-11(12,13)14/h6,8H,4-5H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 280.25 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 79475066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).