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

C11H15F3N2O3 — CID 79475148

IUPACethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C11H15F3N2O3/c1-3-5-7(10(17)18-4-2)9-15-8(16-19-9)6-11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyGUSQKGABTWOZHQ-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.62
Rot. Bonds6

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

ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate (PubChem CID 79475148) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate
PubChem CID79475148
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Nameethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C11H15F3N2O3/c1-3-5-7(10(17)18-4-2)9-15-8(16-19-9)6-11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyGUSQKGABTWOZHQ-UHFFFAOYSA-N
XLogP2.62
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
The IUPAC name of ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate (CID 79475148) is ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate.
What is the SMILES notation for ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
The canonical SMILES for ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate is CCCC(C(=O)OCC)c1nc(CC(F)(F)F)no1.
What is the InChIKey of ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
The InChIKey is GUSQKGABTWOZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-3-5-7(10(17)18-4-2)9-15-8(16-19-9)6-11(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate has a molecular weight of 280.25 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoate is sourced from PubChem (CID 79475148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).