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

C14H16FN3O — CID 102781093

IUPAC3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCc1cc(F)ccc1-c1noc(C2NCCC2C)n1
InChIInChI=1S/C14H16FN3O/c1-8-5-6-16-12(8)14-17-13(18-19-14)11-4-3-10(15)7-9(11)2/h3-4,7-8,12,16H,5-6H2,1-2H3
InChIKeyYVVHMGWWUUWLNH-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.85
Rot. Bonds2

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

3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 102781093) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID102781093
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCc1cc(F)ccc1-c1noc(C2NCCC2C)n1
InChIInChI=1S/C14H16FN3O/c1-8-5-6-16-12(8)14-17-13(18-19-14)11-4-3-10(15)7-9(11)2/h3-4,7-8,12,16H,5-6H2,1-2H3
InChIKeyYVVHMGWWUUWLNH-UHFFFAOYSA-N
XLogP2.85
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 102781093) is 3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is Cc1cc(F)ccc1-c1noc(C2NCCC2C)n1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is YVVHMGWWUUWLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-8-5-6-16-12(8)14-17-13(18-19-14)11-4-3-10(15)7-9(11)2/h3-4,7-8,12,16H,5-6H2,1-2H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 261.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102781093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).