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

C12H10BrF2N3O — CID 107537229

IUPAC5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CC3CNC3)n2)c(Br)c1F
InChIInChI=1S/C12H10BrF2N3O/c13-10-7(1-2-8(14)11(10)15)12-17-9(19-18-12)3-6-4-16-5-6/h1-2,6,16H,3-5H2
InChIKeyIGXPECXUZDXLIH-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.54
Rot. Bonds3

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

5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole (PubChem CID 107537229) has the molecular formula C12H10BrF2N3O and a molecular weight of 330.13 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
PubChem CID107537229
Molecular FormulaC12H10BrF2N3O
Molecular Weight330.13 g/mol
Exact Mass329.00
IUPAC Name5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CC3CNC3)n2)c(Br)c1F
InChIInChI=1S/C12H10BrF2N3O/c13-10-7(1-2-8(14)11(10)15)12-17-9(19-18-12)3-6-4-16-5-6/h1-2,6,16H,3-5H2
InChIKeyIGXPECXUZDXLIH-UHFFFAOYSA-N
XLogP2.54
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.54
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-(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]ethanamine
CID 107537161
3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 107537299
5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 64610434
5-(azetidin-3-ylmethyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818688
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
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107541448
5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 106847359
3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine
CID 107539889
5-(azetidin-3-ylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 64612280
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 107539893

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole (CID 107537229) is 5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole is Fc1ccc(-c2noc(CC3CNC3)n2)c(Br)c1F.
What is the InChIKey of 5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole?
The InChIKey is IGXPECXUZDXLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3O/c13-10-7(1-2-8(14)11(10)15)12-17-9(19-18-12)3-6-4-16-5-6/h1-2,6,16H,3-5H2.
What are the key properties of 5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole?
5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole has a molecular weight of 330.13 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107537229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).