3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

C11H16F3N3O2 — CID 64539221

IUPAC3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCCOC(C)c1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C11H16F3N3O2/c1-3-18-7(2)8-16-9(19-17-8)10(11(12,13)14)4-5-15-6-10/h7,15H,3-6H2,1-2H3
InChIKeyKLRDLIUMTXMELY-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.96
Rot. Bonds4

About 3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 64539221) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID64539221
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCCOC(C)c1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C11H16F3N3O2/c1-3-18-7(2)8-16-9(19-17-8)10(11(12,13)14)4-5-15-6-10/h7,15H,3-6H2,1-2H3
InChIKeyKLRDLIUMTXMELY-UHFFFAOYSA-N
XLogP1.96
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 64539221) is 3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is CCOC(C)c1noc(C2(C(F)(F)F)CCNC2)n1.
What is the InChIKey of 3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is KLRDLIUMTXMELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-3-18-7(2)8-16-9(19-17-8)10(11(12,13)14)4-5-15-6-10/h7,15H,3-6H2,1-2H3.
What are the key properties of 3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 279.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 64539221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).