5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

C9H12F3N3O — CID 63144874

IUPAC5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CC(F)(F)F)no2)CCNC1
InChIInChI=1S/C9H12F3N3O/c1-8(2-3-13-5-8)7-14-6(15-16-7)4-9(10,11)12/h13H,2-5H2,1H3
InChIKeyIBKJCOYDUCMODR-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.43
Rot. Bonds2

About 5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 63144874) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID63144874
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CC(F)(F)F)no2)CCNC1
InChIInChI=1S/C9H12F3N3O/c1-8(2-3-13-5-8)7-14-6(15-16-7)4-9(10,11)12/h13H,2-5H2,1H3
InChIKeyIBKJCOYDUCMODR-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 63144874) is 5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is CC1(c2nc(CC(F)(F)F)no2)CCNC1.
What is the InChIKey of 5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is IBKJCOYDUCMODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-8(2-3-13-5-8)7-14-6(15-16-7)4-9(10,11)12/h13H,2-5H2,1H3.
What are the key properties of 5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 235.21 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 63144874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).