3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole

C12H11BrFN3O — CID 107280122

IUPAC3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc([C@H]3CCCN3)n2)c(Br)c1
InChIInChI=1S/C12H11BrFN3O/c13-9-6-7(14)3-4-8(9)11-16-12(18-17-11)10-2-1-5-15-10/h3-4,6,10,15H,1-2,5H2/t10-/m1/s1
InChIKeyABTHXYQLTNRILG-SNVBAGLBSA-N
MW312.14 g/mol
LogP3.06
Rot. Bonds2

About 3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole

3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 107280122) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID107280122
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc([C@H]3CCCN3)n2)c(Br)c1
InChIInChI=1S/C12H11BrFN3O/c13-9-6-7(14)3-4-8(9)11-16-12(18-17-11)10-2-1-5-15-10/h3-4,6,10,15H,1-2,5H2/t10-/m1/s1
InChIKeyABTHXYQLTNRILG-SNVBAGLBSA-N
XLogP3.06
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromo-4-fluorophenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 107280008
3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 114015433
3-(4-fluoro-2-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 81274408
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388
3-(5-fluoro-2-methoxyphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 82624437
3-(4-bromo-2-methylphenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103083276
3-(2-methoxyphenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93093295
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 107280013
3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915031
3-(2-bromo-5-fluorophenyl)-5-(4-ethylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107923388
3-(5-fluoro-2-pyridinyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915048
3-(3-bromoquinolin-2-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900764

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 107280122) is 3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole is Fc1ccc(-c2noc([C@H]3CCCN3)n2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is ABTHXYQLTNRILG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c13-9-6-7(14)3-4-8(9)11-16-12(18-17-11)10-2-1-5-15-10/h3-4,6,10,15H,1-2,5H2/t10-/m1/s1.
What are the key properties of 3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 312.14 g/mol, XLogP of 3.06, 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-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 107280122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).