1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide

C20H17BrClFN2O2 — CID 87227112

IUPAC1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
SMILESCc1cccc(COc2cc[n+](CC(=O)c3ccc(F)c(Cl)c3)cc2)n1.[Br-]
InChIInChI=1S/C20H17ClFN2O2.BrH/c1-14-3-2-4-16(23-14)13-26-17-7-9-24(10-8-17)12-20(25)15-5-6-19(22)18(21)11-15;/h2-11H,12-13H2,1H3;1H/q+1;/p-1
InChIKeyGGVCMKXNOCAMRQ-UHFFFAOYSA-M
MW451.72 g/mol
LogP0.94
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide

1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide (PubChem CID 87227112) has the molecular formula C20H17BrClFN2O2 and a molecular weight of 451.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
PubChem CID87227112
Molecular FormulaC20H17BrClFN2O2
Molecular Weight451.72 g/mol
Exact Mass450.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
SMILESCc1cccc(COc2cc[n+](CC(=O)c3ccc(F)c(Cl)c3)cc2)n1.[Br-]
InChIInChI=1S/C20H17ClFN2O2.BrH/c1-14-3-2-4-16(23-14)13-26-17-7-9-24(10-8-17)12-20(25)15-5-6-19(22)18(21)11-15;/h2-11H,12-13H2,1H3;1H/q+1;/p-1
InChIKeyGGVCMKXNOCAMRQ-UHFFFAOYSA-M
XLogP0.94
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.72
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide (CID 87227112) is 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide is Cc1cccc(COc2cc[n+](CC(=O)c3ccc(F)c(Cl)c3)cc2)n1.[Br-].
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide?
The InChIKey is GGVCMKXNOCAMRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17ClFN2O2.BrH/c1-14-3-2-4-16(23-14)13-26-17-7-9-24(10-8-17)12-20(25)15-5-6-19(22)18(21)11-15;/h2-11H,12-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide?
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide has a molecular weight of 451.72 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 87227112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).