3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

C13H13BrFN3O — CID 66425591

IUPAC3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESFc1cc(Br)cc(-c2noc(CC3CCCN3)n2)c1
InChIInChI=1S/C13H13BrFN3O/c14-9-4-8(5-10(15)6-9)13-17-12(19-18-13)7-11-2-1-3-16-11/h4-6,11,16H,1-3,7H2
InChIKeyWJWRDPPKUNZDRF-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.93
Rot. Bonds3

About 3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 66425591) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID66425591
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESFc1cc(Br)cc(-c2noc(CC3CCCN3)n2)c1
InChIInChI=1S/C13H13BrFN3O/c14-9-4-8(5-10(15)6-9)13-17-12(19-18-13)7-11-2-1-3-16-11/h4-6,11,16H,1-3,7H2
InChIKeyWJWRDPPKUNZDRF-UHFFFAOYSA-N
XLogP2.93
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66426200
3-(3-bromo-5-fluorophenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608304
3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915031
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371734
3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 107537313
3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 106950858
5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 119947933
3-(4-chlorophenyl)-5-(piperidin-2-ylmethyl)-1,2,4-oxadiazole
CID 82626563
[1-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81162099
3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 62716048
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072768
5-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82007711

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (CID 66425591) is 3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is Fc1cc(Br)cc(-c2noc(CC3CCCN3)n2)c1.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is WJWRDPPKUNZDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c14-9-4-8(5-10(15)6-9)13-17-12(19-18-13)7-11-2-1-3-16-11/h4-6,11,16H,1-3,7H2.
What are the key properties of 3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 326.17 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66425591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).