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

C12H15F3N2O3 — CID 79472594

IUPACethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CC(F)(F)F)no2)CCCC1
InChIInChI=1S/C12H15F3N2O3/c1-2-19-10(18)11(5-3-4-6-11)9-16-8(17-20-9)7-12(13,14)15/h2-7H2,1H3
InChIKeyJMCBKKDUVWFQHA-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.55
Rot. Bonds4

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

ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate (PubChem CID 79472594) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate
PubChem CID79472594
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Nameethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CC(F)(F)F)no2)CCCC1
InChIInChI=1S/C12H15F3N2O3/c1-2-19-10(18)11(5-3-4-6-11)9-16-8(17-20-9)7-12(13,14)15/h2-7H2,1H3
InChIKeyJMCBKKDUVWFQHA-UHFFFAOYSA-N
XLogP2.55
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate (CID 79472594) is ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate is CCOC(=O)C1(c2nc(CC(F)(F)F)no2)CCCC1.
What is the InChIKey of ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate?
The InChIKey is JMCBKKDUVWFQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-2-19-10(18)11(5-3-4-6-11)9-16-8(17-20-9)7-12(13,14)15/h2-7H2,1H3.
What are the key properties of ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate?
ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate has a molecular weight of 292.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79472594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).