3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium

C15H17BrFN3O2 — CID 146591524

IUPAC3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCC1CCN(Cc2no[n+]([O-])c2-c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C15H17BrFN3O2/c1-10-4-6-19(7-5-10)9-14-15(20(21)22-18-14)11-2-3-12(16)13(17)8-11/h2-3,8,10H,4-7,9H2,1H3
InChIKeyKLZNACYOKPXTFW-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.11
Rot. Bonds3

About 3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium

3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 146591524) has the molecular formula C15H17BrFN3O2 and a molecular weight of 370.22 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID146591524
Molecular FormulaC15H17BrFN3O2
Molecular Weight370.22 g/mol
Exact Mass369.05
IUPAC Name3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCC1CCN(Cc2no[n+]([O-])c2-c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C15H17BrFN3O2/c1-10-4-6-19(7-5-10)9-14-15(20(21)22-18-14)11-2-3-12(16)13(17)8-11/h2-3,8,10H,4-7,9H2,1H3
InChIKeyKLZNACYOKPXTFW-UHFFFAOYSA-N
XLogP3.11
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium (CID 146591524) is 3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium is CC1CCN(Cc2no[n+]([O-])c2-c2ccc(Br)c(F)c2)CC1.
What is the InChIKey of 3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is KLZNACYOKPXTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O2/c1-10-4-6-19(7-5-10)9-14-15(20(21)22-18-14)11-2-3-12(16)13(17)8-11/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 370.22 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 146591524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).