2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide

C21H18BrF3N2O3 — CID 87226865

IUPAC2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide
SMILESCc1cccc(COc2cc[n+](CC(=O)c3ccc(OC(F)(F)F)cc3)cc2)n1.[Br-]
InChIInChI=1S/C21H18F3N2O3.BrH/c1-15-3-2-4-17(25-15)14-28-18-9-11-26(12-10-18)13-20(27)16-5-7-19(8-6-16)29-21(22,23)24;/h2-12H,13-14H2,1H3;1H/q+1;/p-1
InChIKeyQEKMYSDUYKPIKL-UHFFFAOYSA-M
MW483.28 g/mol
LogP1.04
Rot. Bonds7

About 2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide

2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide (PubChem CID 87226865) has the molecular formula C21H18BrF3N2O3 and a molecular weight of 483.28 g/mol. Its IUPAC name is 2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide.

Molecular Properties

Compound Name2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide
PubChem CID87226865
Molecular FormulaC21H18BrF3N2O3
Molecular Weight483.28 g/mol
Exact Mass482.05
IUPAC Name2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide
SMILESCc1cccc(COc2cc[n+](CC(=O)c3ccc(OC(F)(F)F)cc3)cc2)n1.[Br-]
InChIInChI=1S/C21H18F3N2O3.BrH/c1-15-3-2-4-17(25-15)14-28-18-9-11-26(12-10-18)13-20(27)16-5-7-19(8-6-16)29-21(22,23)24;/h2-12H,13-14H2,1H3;1H/q+1;/p-1
InChIKeyQEKMYSDUYKPIKL-UHFFFAOYSA-M
XLogP1.04
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.28
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
CID 87227255
1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
CID 58505734
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
CID 87227112
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
CID 58505612
ethyl 4-[(6-methyl-2-pyridinyl)methoxy]benzoate
CID 79267932
[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]methanol
CID 79267363
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone
CID 139737068
N-[(6-methyl-2-pyridinyl)methyl]-4-(trifluoromethoxy)aniline
CID 79267587
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
CID 87226681
1-[4-[(6-methoxy-2-pyridinyl)methoxy]phenyl]propan-1-one
CID 63984310
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide?
The IUPAC name of 2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide (CID 87226865) is 2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide.
What is the SMILES notation for 2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide?
The canonical SMILES for 2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide is Cc1cccc(COc2cc[n+](CC(=O)c3ccc(OC(F)(F)F)cc3)cc2)n1.[Br-].
What is the InChIKey of 2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide?
The InChIKey is QEKMYSDUYKPIKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18F3N2O3.BrH/c1-15-3-2-4-17(25-15)14-28-18-9-11-26(12-10-18)13-20(27)16-5-7-19(8-6-16)29-21(22,23)24;/h2-12H,13-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide?
2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide has a molecular weight of 483.28 g/mol, XLogP of 1.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide is sourced from PubChem (CID 87226865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).