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

C13H19F3N2O3 — CID 79953691

IUPACethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C13H19F3N2O3/c1-4-12(5-2,11(19)20-6-3)10-17-9(18-21-10)7-8-13(14,15)16/h4-8H2,1-3H3
InChIKeyUVLMLOZNEMAUKQ-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.19
Rot. Bonds7

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

ethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 79953691) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is ethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID79953691
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Nameethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C13H19F3N2O3/c1-4-12(5-2,11(19)20-6-3)10-17-9(18-21-10)7-8-13(14,15)16/h4-8H2,1-3H3
InChIKeyUVLMLOZNEMAUKQ-UHFFFAOYSA-N
XLogP3.19
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 79953691) is ethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)(CC)c1nc(CCC(F)(F)F)no1.
What is the InChIKey of ethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is UVLMLOZNEMAUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-4-12(5-2,11(19)20-6-3)10-17-9(18-21-10)7-8-13(14,15)16/h4-8H2,1-3H3.
What are the key properties of ethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 308.30 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 79953691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).