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

C13H13BrFN3O — CID 107280145

IUPAC3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3ccc(F)cc3Br)no2)CCNC1
InChIInChI=1S/C13H13BrFN3O/c1-13(4-5-16-7-13)12-17-11(18-19-12)9-3-2-8(15)6-10(9)14/h2-3,6,16H,4-5,7H2,1H3
InChIKeyOTZMRNYEAVYANZ-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.89
Rot. Bonds2

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

3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 107280145) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID107280145
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3ccc(F)cc3Br)no2)CCNC1
InChIInChI=1S/C13H13BrFN3O/c1-13(4-5-16-7-13)12-17-11(18-19-12)9-3-2-8(15)6-10(9)14/h2-3,6,16H,4-5,7H2,1H3
InChIKeyOTZMRNYEAVYANZ-UHFFFAOYSA-N
XLogP2.89
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 82810491
3-(2-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63145179
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107923475
3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 115565653
3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63144733
3-(2-methylfuran-3-yl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 113453228
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106743581
3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106950718
3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 66071141
3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107537223
3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 107280122
3-(4-methylphenyl)-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 63123728

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 107280145) is 3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1(c2nc(-c3ccc(F)cc3Br)no2)CCNC1.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is OTZMRNYEAVYANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-13(4-5-16-7-13)12-17-11(18-19-12)9-3-2-8(15)6-10(9)14/h2-3,6,16H,4-5,7H2,1H3.
What are the key properties of 3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 326.17 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 107280145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).