3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole

C14H14BrF2N3O — CID 107537223

IUPAC3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3ccc(F)c(F)c3Br)no2)CCCCN1
InChIInChI=1S/C14H14BrF2N3O/c1-14(6-2-3-7-18-14)13-19-12(20-21-13)8-4-5-9(16)11(17)10(8)15/h4-5,18H,2-3,6-7H2,1H3
InChIKeyMOIBXBYWTQBCKE-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.77
Rot. Bonds2

About 3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole

3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole (PubChem CID 107537223) has the molecular formula C14H14BrF2N3O and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
PubChem CID107537223
Molecular FormulaC14H14BrF2N3O
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3ccc(F)c(F)c3Br)no2)CCCCN1
InChIInChI=1S/C14H14BrF2N3O/c1-14(6-2-3-7-18-14)13-19-12(20-21-13)8-4-5-9(16)11(17)10(8)15/h4-5,18H,2-3,6-7H2,1H3
InChIKeyMOIBXBYWTQBCKE-UHFFFAOYSA-N
XLogP3.77
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-5-fluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 104597623
3-(4-fluoro-3-methoxyphenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107922430
3-(4-fluoro-3-methoxyphenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 104880852
3-(1H-imidazol-2-yl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 137101480
3-(1-methylimidazol-2-yl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 113430976
3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 107537313
N,N-dimethyl-1-[4-[5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120842058
3-(2-bromo-3,4-difluorophenyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 107539888
3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 81491739
3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 107537299
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 107537161
5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
CID 107537229

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole (CID 107537223) is 3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole is CC1(c2nc(-c3ccc(F)c(F)c3Br)no2)CCCCN1.
What is the InChIKey of 3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is MOIBXBYWTQBCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N3O/c1-14(6-2-3-7-18-14)13-19-12(20-21-13)8-4-5-9(16)11(17)10(8)15/h4-5,18H,2-3,6-7H2,1H3.
What are the key properties of 3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 358.19 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3,4-difluorophenyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 107537223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).