1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide

C18H15BrFNO2 — CID 45053839

IUPAC1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
SMILESCOc1ccc2c(ccc[n+]2CC(=O)c2ccc(F)cc2)c1.[Br-]
InChIInChI=1S/C18H15FNO2.BrH/c1-22-16-8-9-17-14(11-16)3-2-10-20(17)12-18(21)13-4-6-15(19)7-5-13;/h2-11H,12H2,1H3;1H/q+1;/p-1
InChIKeyBXTDZLDZHTYDEU-UHFFFAOYSA-M
MW376.23 g/mol
LogP0.16
Rot. Bonds4

About 1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide

1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide (PubChem CID 45053839) has the molecular formula C18H15BrFNO2 and a molecular weight of 376.23 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
PubChem CID45053839
Molecular FormulaC18H15BrFNO2
Molecular Weight376.23 g/mol
Exact Mass375.03
IUPAC Name1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
SMILESCOc1ccc2c(ccc[n+]2CC(=O)c2ccc(F)cc2)c1.[Br-]
InChIInChI=1S/C18H15FNO2.BrH/c1-22-16-8-9-17-14(11-16)3-2-10-20(17)12-18(21)13-4-6-15(19)7-5-13;/h2-11H,12H2,1H3;1H/q+1;/p-1
InChIKeyBXTDZLDZHTYDEU-UHFFFAOYSA-M
XLogP0.16
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
CID 3929489
1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742230
1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958290
2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide
CID 45053213
1-phenacylquinolin-1-ium-6-carboxylic acid
CID 139741398
6-methoxy-1-propylquinolin-1-ium
CID 782024
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
methyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742698
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
8-(6-methoxyquinolin-1-ium-1-yl)octanoate;hydrobromide
CID 171374528
1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
CID 170683396

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide (CID 45053839) is 1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide is COc1ccc2c(ccc[n+]2CC(=O)c2ccc(F)cc2)c1.[Br-].
What is the InChIKey of 1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide?
The InChIKey is BXTDZLDZHTYDEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15FNO2.BrH/c1-22-16-8-9-17-14(11-16)3-2-10-20(17)12-18(21)13-4-6-15(19)7-5-13;/h2-11H,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide?
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide has a molecular weight of 376.23 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 45053839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).