ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate

C8H9F3N2O3 — CID 79954051

IUPACethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C8H9F3N2O3/c1-2-15-7(14)6-12-5(13-16-6)3-4-8(9,10)11/h2-4H2,1H3
InChIKeyZKVYMEMFODYIJO-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.74
Rot. Bonds4

About ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate

ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 79954051) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate
PubChem CID79954051
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Nameethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C8H9F3N2O3/c1-2-15-7(14)6-12-5(13-16-6)3-4-8(9,10)11/h2-4H2,1H3
InChIKeyZKVYMEMFODYIJO-UHFFFAOYSA-N
XLogP1.74
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate (CID 79954051) is ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(CCC(F)(F)F)no1.
What is the InChIKey of ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is ZKVYMEMFODYIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-2-15-7(14)6-12-5(13-16-6)3-4-8(9,10)11/h2-4H2,1H3.
What are the key properties of ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 238.16 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 79954051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).