2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride

C16H17BrClFN2OS — CID 120735590

IUPAC2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Br)s1)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C16H16BrFN2OS.ClH/c17-15-5-4-13(22-15)9-16(21)20-7-6-19-10-14(20)11-2-1-3-12(18)8-11;/h1-5,8,14,19H,6-7,9-10H2;1H
InChIKeyJLWQTOIPMNEMCD-UHFFFAOYSA-N
MW419.75 g/mol
LogP3.79
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride

2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 120735590) has the molecular formula C16H17BrClFN2OS and a molecular weight of 419.75 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID120735590
Molecular FormulaC16H17BrClFN2OS
Molecular Weight419.75 g/mol
Exact Mass417.99
IUPAC Name2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Br)s1)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C16H16BrFN2OS.ClH/c17-15-5-4-13(22-15)9-16(21)20-7-6-19-10-14(20)11-2-1-3-12(18)8-11;/h1-5,8,14,19H,6-7,9-10H2;1H
InChIKeyJLWQTOIPMNEMCD-UHFFFAOYSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.75
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120735998
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
CID 120736155
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120735990
(5-bromothiophen-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120737625
2-(1-benzothiophen-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120735995
2-cyclobutyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120736006
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-imidazo[1,2-a]pyridin-2-ylethanone;dihydrochloride
CID 120735838
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 120737106
N-[2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide;hydrochloride
CID 120737437
2-ethylsulfonyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736236
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone;hydrochloride
CID 120737341
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 120737654

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride (CID 120735590) is 2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(Cc1ccc(Br)s1)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is JLWQTOIPMNEMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2OS.ClH/c17-15-5-4-13(22-15)9-16(21)20-7-6-19-10-14(20)11-2-1-3-12(18)8-11;/h1-5,8,14,19H,6-7,9-10H2;1H.
What are the key properties of 2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 419.75 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120735590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).