2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide

C16H13BrFN2OS+ — CID 126957880

IUPAC2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2ccc(F)cc2)nc1)c1cccs1
InChIInChI=1S/C16H12FN2OS.BrH/c17-13-5-3-12(4-6-13)14-7-8-19(11-18-14)10-15(20)16-2-1-9-21-16;/h1-9,11H,10H2;1H/q+1;
InChIKeyBMOQCYSLVBTBGA-UHFFFAOYSA-N
MW380.26 g/mol
LogP3.70
Rot. Bonds4

About 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide

2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide (PubChem CID 126957880) has the molecular formula C16H13BrFN2OS+ and a molecular weight of 380.26 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide
PubChem CID126957880
Molecular FormulaC16H13BrFN2OS+
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2ccc(F)cc2)nc1)c1cccs1
InChIInChI=1S/C16H12FN2OS.BrH/c17-13-5-3-12(4-6-13)14-7-8-19(11-18-14)10-15(20)16-2-1-9-21-16;/h1-9,11H,10H2;1H/q+1;
InChIKeyBMOQCYSLVBTBGA-UHFFFAOYSA-N
XLogP3.70
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126957830
europium;1-(4-fluorophenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 157335642
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone
CID 4055351
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830
N-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]thiophene-2-carboxamide
CID 35342222
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 10298282
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44721918

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide?
The IUPAC name of 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide (CID 126957880) is 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide?
The canonical SMILES for 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide is Br.O=C(C[n+]1ccc(-c2ccc(F)cc2)nc1)c1cccs1.
What is the InChIKey of 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide?
The InChIKey is BMOQCYSLVBTBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN2OS.BrH/c17-13-5-3-12(4-6-13)14-7-8-19(11-18-14)10-15(20)16-2-1-9-21-16;/h1-9,11H,10H2;1H/q+1;.
What are the key properties of 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide?
2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide has a molecular weight of 380.26 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide is sourced from PubChem (CID 126957880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).