3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

C13H13BrF2N4O — CID 107537299

IUPAC3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CN3CCNCC3)n2)c(Br)c1F
InChIInChI=1S/C13H13BrF2N4O/c14-11-8(1-2-9(15)12(11)16)13-18-10(21-19-13)7-20-5-3-17-4-6-20/h1-2,17H,3-7H2
InChIKeyBVJDIJPYLFCZKO-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.18
Rot. Bonds3

About 3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 107537299) has the molecular formula C13H13BrF2N4O and a molecular weight of 359.17 g/mol. Its IUPAC name is 3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID107537299
Molecular FormulaC13H13BrF2N4O
Molecular Weight359.17 g/mol
Exact Mass358.02
IUPAC Name3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CN3CCNCC3)n2)c(Br)c1F
InChIInChI=1S/C13H13BrF2N4O/c14-11-8(1-2-9(15)12(11)16)13-18-10(21-19-13)7-20-5-3-17-4-6-20/h1-2,17H,3-7H2
InChIKeyBVJDIJPYLFCZKO-UHFFFAOYSA-N
XLogP2.18
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
CID 107537229
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 107537161
3-(3-chloro-4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092587
3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 107537313
2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 107537425
N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 107537171
3-[(2-fluorophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62312249
4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810164
3-(1-benzofuran-2-yl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092011
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107541448
5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole
CID 55119290
5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 55057831

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (CID 107537299) is 3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is Fc1ccc(-c2noc(CN3CCNCC3)n2)c(Br)c1F.
What is the InChIKey of 3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is BVJDIJPYLFCZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N4O/c14-11-8(1-2-9(15)12(11)16)13-18-10(21-19-13)7-20-5-3-17-4-6-20/h1-2,17H,3-7H2.
What are the key properties of 3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 359.17 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107537299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).