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

C13H12BrF2N3O — CID 107537313

IUPAC3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CC3CCCN3)n2)c(Br)c1F
InChIInChI=1S/C13H12BrF2N3O/c14-11-8(3-4-9(15)12(11)16)13-18-10(20-19-13)6-7-2-1-5-17-7/h3-4,7,17H,1-2,5-6H2
InChIKeyYTSHFPXMSSWFIP-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.07
Rot. Bonds3

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

3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 107537313) has the molecular formula C13H12BrF2N3O and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID107537313
Molecular FormulaC13H12BrF2N3O
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CC3CCCN3)n2)c(Br)c1F
InChIInChI=1S/C13H12BrF2N3O/c14-11-8(3-4-9(15)12(11)16)13-18-10(20-19-13)6-7-2-1-5-17-7/h3-4,7,17H,1-2,5-6H2
InChIKeyYTSHFPXMSSWFIP-UHFFFAOYSA-N
XLogP3.07
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.07
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

5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
CID 107537229
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371734
3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 62716048
3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66425591
3-(4-chlorophenyl)-5-(piperidin-2-ylmethyl)-1,2,4-oxadiazole
CID 82626563
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
3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 106950858
3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine
CID 107539889
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 107541022
3-cyclopentyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371735
3-(6-methoxypyridazin-3-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 103372840

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (CID 107537313) is 3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is Fc1ccc(-c2noc(CC3CCCN3)n2)c(Br)c1F.
What is the InChIKey of 3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is YTSHFPXMSSWFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3O/c14-11-8(3-4-9(15)12(11)16)13-18-10(20-19-13)6-7-2-1-5-17-7/h3-4,7,17H,1-2,5-6H2.
What are the key properties of 3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 344.16 g/mol, XLogP of 3.07, 3 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-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107537313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).