4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one

C14H12BrFN4O3 — CID 59148348

IUPAC4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one
SMILESCCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H12BrFN4O3/c1-2-3-4-11-12(18-23-17-11)13-19-22-14(21)20(13)8-5-6-10(16)9(15)7-8/h5-7H,2-4H2,1H3
InChIKeyPYBXLIRONOEPJM-UHFFFAOYSA-N
MW383.18 g/mol
LogP3.12
Rot. Bonds5

About 4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one (PubChem CID 59148348) has the molecular formula C14H12BrFN4O3 and a molecular weight of 383.18 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one
PubChem CID59148348
Molecular FormulaC14H12BrFN4O3
Molecular Weight383.18 g/mol
Exact Mass382.01
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one
SMILESCCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H12BrFN4O3/c1-2-3-4-11-12(18-23-17-11)13-19-22-14(21)20(13)8-5-6-10(16)9(15)7-8/h5-7H,2-4H2,1H3
InChIKeyPYBXLIRONOEPJM-UHFFFAOYSA-N
XLogP3.12
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5(4H)-one
CID 59148388
4-(3-bromo-4-fluorophenyl)-3-(4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5(4H)-one
CID 66605698
3-(4-((2-Aminoethyl)amino)-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5(4H)-one
CID 66605742
4-(3-Bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5(4H)-one
CID 122596747
4-(3-Bromo-4-fluorophenyl)-3-[4-(methylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5(4H)-one
CID 58558255
4-(3-Bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 58558325
N-[4-[4-(3-Bromo-4-fluorophenyl)-5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide
CID 58755133
4-(3-Bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 59148340
4-(3-Bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
CID 59148341
4-(3-Bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 59148351
4-(3-Bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 59148352
4-(3-Bromo-4-fluorophenyl)-3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 59148355

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one (CID 59148348) is 4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one is CCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one?
The InChIKey is PYBXLIRONOEPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O3/c1-2-3-4-11-12(18-23-17-11)13-19-22-14(21)20(13)8-5-6-10(16)9(15)7-8/h5-7H,2-4H2,1H3.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one has a molecular weight of 383.18 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-(4-butyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 59148348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).