3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

C14H16FN3O — CID 61371734

IUPAC3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(CC3CCCN3)n2)ccc1F
InChIInChI=1S/C14H16FN3O/c1-9-7-10(4-5-12(9)15)14-17-13(19-18-14)8-11-3-2-6-16-11/h4-5,7,11,16H,2-3,6,8H2,1H3
InChIKeyMWKLIASDHCRCOH-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.48
Rot. Bonds3

About 3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 61371734) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID61371734
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(CC3CCCN3)n2)ccc1F
InChIInChI=1S/C14H16FN3O/c1-9-7-10(4-5-12(9)15)14-17-13(19-18-14)8-11-3-2-6-16-11/h4-5,7,11,16H,2-3,6,8H2,1H3
InChIKeyMWKLIASDHCRCOH-UHFFFAOYSA-N
XLogP2.48
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948241
3-(4-chlorophenyl)-5-(piperidin-2-ylmethyl)-1,2,4-oxadiazole
CID 82626563
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758
N-[2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide
CID 120838741
3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 106950858
3-(4-fluoro-3-methylphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93350964
3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66425591
5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 119947933
3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 107537313
3-(3-fluoro-4-methylphenyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62689952
3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 136549348
3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 62716048

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (CID 61371734) is 3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is Cc1cc(-c2noc(CC3CCCN3)n2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is MWKLIASDHCRCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-9-7-10(4-5-12(9)15)14-17-13(19-18-14)8-11-3-2-6-16-11/h4-5,7,11,16H,2-3,6,8H2,1H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 261.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 61371734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).