5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole

C9H12F3N3O — CID 83071047

IUPAC5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCC1(c2nc(C(F)(F)F)no2)CCCN1
InChIInChI=1S/C9H12F3N3O/c1-2-8(4-3-5-13-8)7-14-6(15-16-7)9(10,11)12/h13H,2-5H2,1H3
InChIKeyNMBXQUATMNCYQG-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.08
Rot. Bonds2

About 5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole

5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 83071047) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID83071047
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCC1(c2nc(C(F)(F)F)no2)CCCN1
InChIInChI=1S/C9H12F3N3O/c1-2-8(4-3-5-13-8)7-14-6(15-16-7)9(10,11)12/h13H,2-5H2,1H3
InChIKeyNMBXQUATMNCYQG-UHFFFAOYSA-N
XLogP2.08
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 83071047) is 5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole is CCC1(c2nc(C(F)(F)F)no2)CCCN1.
What is the InChIKey of 5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is NMBXQUATMNCYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-2-8(4-3-5-13-8)7-14-6(15-16-7)9(10,11)12/h13H,2-5H2,1H3.
What are the key properties of 5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole?
5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 235.21 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylpyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 83071047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).