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

C9H9F6N3O — CID 55226882

IUPAC3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)Cc1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C9H9F6N3O/c10-8(11,12)3-5-17-6(19-18-5)7(9(13,14)15)1-2-16-4-7/h16H,1-4H2
InChIKeyTYIYSVQLUBUYSU-UHFFFAOYSA-N
MW289.18 g/mol
LogP1.97
Rot. Bonds2

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

3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 55226882) has the molecular formula C9H9F6N3O and a molecular weight of 289.18 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID55226882
Molecular FormulaC9H9F6N3O
Molecular Weight289.18 g/mol
Exact Mass289.06
IUPAC Name3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)Cc1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C9H9F6N3O/c10-8(11,12)3-5-17-6(19-18-5)7(9(13,14)15)1-2-16-4-7/h16H,1-4H2
InChIKeyTYIYSVQLUBUYSU-UHFFFAOYSA-N
XLogP1.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 55226882) is 3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is FC(F)(F)Cc1noc(C2(C(F)(F)F)CCNC2)n1.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is TYIYSVQLUBUYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6N3O/c10-8(11,12)3-5-17-6(19-18-5)7(9(13,14)15)1-2-16-4-7/h16H,1-4H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 289.18 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 55226882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).