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

C18H15BrFN2O+ — CID 126957097

IUPAC1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14FN2O.BrH/c19-17-3-1-16(2-4-17)18(22)13-21-11-7-15(8-12-21)14-5-9-20-10-6-14;/h1-12H,13H2;1H/q+1;
InChIKeyUFXNOHHHGIQSRK-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.64
Rot. Bonds4

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

1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide (PubChem CID 126957097) has the molecular formula C18H15BrFN2O+ and a molecular weight of 374.23 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
PubChem CID126957097
Molecular FormulaC18H15BrFN2O+
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14FN2O.BrH/c19-17-3-1-16(2-4-17)18(22)13-21-11-7-15(8-12-21)14-5-9-20-10-6-14;/h1-12H,13H2;1H/q+1;
InChIKeyUFXNOHHHGIQSRK-UHFFFAOYSA-N
XLogP3.64
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210
2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
CID 170860197
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 3330637
3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one
CID 177464104
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918
1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone
CID 139735864

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide (CID 126957097) is 1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide is Br.O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The InChIKey is UFXNOHHHGIQSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN2O.BrH/c19-17-3-1-16(2-4-17)18(22)13-21-11-7-15(8-12-21)14-5-9-20-10-6-14;/h1-12H,13H2;1H/q+1;.
What are the key properties of 1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide?
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide has a molecular weight of 374.23 g/mol, XLogP of 3.64, 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-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126957097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).