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

C11H16F3N3O — CID 55230559

IUPAC3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCCC(C)c1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C11H16F3N3O/c1-3-7(2)8-16-9(18-17-8)10(11(12,13)14)4-5-15-6-10/h7,15H,3-6H2,1-2H3
InChIKeyUETIEJMZNCMAAR-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.38
Rot. Bonds3

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

3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 55230559) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID55230559
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCCC(C)c1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C11H16F3N3O/c1-3-7(2)8-16-9(18-17-8)10(11(12,13)14)4-5-15-6-10/h7,15H,3-6H2,1-2H3
InChIKeyUETIEJMZNCMAAR-UHFFFAOYSA-N
XLogP2.38
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 55230559) is 3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is CCC(C)c1noc(C2(C(F)(F)F)CCNC2)n1.
What is the InChIKey of 3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is UETIEJMZNCMAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-3-7(2)8-16-9(18-17-8)10(11(12,13)14)4-5-15-6-10/h7,15H,3-6H2,1-2H3.
What are the key properties of 3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 263.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 55230559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).