3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole

C14H16FN3O2 — CID 81273814

IUPAC3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCOC1CNC(c2nc(-c3ccc(F)cc3C)no2)C1
InChIInChI=1S/C14H16FN3O2/c1-8-5-9(15)3-4-11(8)13-17-14(20-18-13)12-6-10(19-2)7-16-12/h3-5,10,12,16H,6-7H2,1-2H3
InChIKeyNJEBIXOXYIWYPC-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.23
Rot. Bonds3

About 3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole

3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 81273814) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID81273814
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCOC1CNC(c2nc(-c3ccc(F)cc3C)no2)C1
InChIInChI=1S/C14H16FN3O2/c1-8-5-9(15)3-4-11(8)13-17-14(20-18-13)12-6-10(19-2)7-16-12/h3-5,10,12,16H,6-7H2,1-2H3
InChIKeyNJEBIXOXYIWYPC-UHFFFAOYSA-N
XLogP2.23
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole (CID 81273814) is 3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole is COC1CNC(c2nc(-c3ccc(F)cc3C)no2)C1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is NJEBIXOXYIWYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-8-5-9(15)3-4-11(8)13-17-14(20-18-13)12-6-10(19-2)7-16-12/h3-5,10,12,16H,6-7H2,1-2H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 277.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 81273814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).