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

C11H9BrClFN2O — CID 103095623

IUPAC5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(-c2cc(F)cc(Br)c2)n1
InChIInChI=1S/C11H9BrClFN2O/c1-2-9(13)10-15-11(17-16-10)6-3-7(12)5-8(14)4-6/h3-5,9H,2H2,1H3
InChIKeyNMLMSXIDVBTIES-UHFFFAOYSA-N
MW319.56 g/mol
LogP4.33
Rot. Bonds3

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

5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole (PubChem CID 103095623) has the molecular formula C11H9BrClFN2O and a molecular weight of 319.56 g/mol. Its IUPAC name is 5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
PubChem CID103095623
Molecular FormulaC11H9BrClFN2O
Molecular Weight319.56 g/mol
Exact Mass317.96
IUPAC Name5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(-c2cc(F)cc(Br)c2)n1
InChIInChI=1S/C11H9BrClFN2O/c1-2-9(13)10-15-11(17-16-10)6-3-7(12)5-8(14)4-6/h3-5,9H,2H2,1H3
InChIKeyNMLMSXIDVBTIES-UHFFFAOYSA-N
XLogP4.33
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-2,6-difluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095497
5-(3-bromophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095340
1-[5-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660777
2-[5-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 55101961
5-(2-bromo-4-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095522
3-(1-chloropropyl)-5-(5-methylfuran-3-yl)-1,2,4-oxadiazole
CID 103095423
3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole
CID 103095464
3-(1-chloropropyl)-5-(3-methyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole
CID 103095483
5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095689
5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103095915
3-(1-chloropropyl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 103095565
1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096353

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole (CID 103095623) is 5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole is CCC(Cl)c1noc(-c2cc(F)cc(Br)c2)n1.
What is the InChIKey of 5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole?
The InChIKey is NMLMSXIDVBTIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFN2O/c1-2-9(13)10-15-11(17-16-10)6-3-7(12)5-8(14)4-6/h3-5,9H,2H2,1H3.
What are the key properties of 5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole?
5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole has a molecular weight of 319.56 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).