1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide

C18H16BrFNO+ — CID 126958172

IUPAC1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.Cc1cc[n+](CC(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C18H15FNO.BrH/c1-13-10-11-20(17-5-3-2-4-16(13)17)12-18(21)14-6-8-15(19)9-7-14;/h2-11H,12H2,1H3;1H/q+1;
InChIKeyAQELJDLGABXAQB-UHFFFAOYSA-N
MW361.23 g/mol
LogP4.04
Rot. Bonds3

About 1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide

1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide (PubChem CID 126958172) has the molecular formula C18H16BrFNO+ and a molecular weight of 361.23 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
PubChem CID126958172
Molecular FormulaC18H16BrFNO+
Molecular Weight361.23 g/mol
Exact Mass360.04
IUPAC Name1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.Cc1cc[n+](CC(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C18H15FNO.BrH/c1-13-10-11-20(17-5-3-2-4-16(13)17)12-18(21)14-6-8-15(19)9-7-14;/h2-11H,12H2,1H3;1H/q+1;
InChIKeyAQELJDLGABXAQB-UHFFFAOYSA-N
XLogP4.04
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
2-(4-methylquinolin-1-ium-1-yl)acetic acid
CID 20566432
2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide
CID 126572963
3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid
CID 118032991
1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone
CID 87921184
1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate
CID 45148569
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
6-(4-methylquinolin-1-ium-1-yl)hexanoic acid iodide
CID 67262652
1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958306
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761
4-methyl-1-pentylquinolin-1-ium
CID 86110329
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide (CID 126958172) is 1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide is Br.Cc1cc[n+](CC(=O)c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
The InChIKey is AQELJDLGABXAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FNO.BrH/c1-13-10-11-20(17-5-3-2-4-16(13)17)12-18(21)14-6-8-15(19)9-7-14;/h2-11H,12H2,1H3;1H/q+1;.
What are the key properties of 1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide has a molecular weight of 361.23 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126958172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).