1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride

C15H16BrCl2FN2S — CID 171175417

IUPAC1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@@H](c2ccc(Cl)s2)N2CCNCC2)c(Br)c1
InChIInChI=1S/C15H15BrClFN2S.ClH/c16-12-9-10(18)1-2-11(12)15(13-3-4-14(17)21-13)20-7-5-19-6-8-20;/h1-4,9,15,19H,5-8H2;1H/t15-;/m0./s1
InChIKeyZJASCPNYQUIUFC-RSAXXLAASA-N
MW426.18 g/mol
LogP4.72
Rot. Bonds3

About 1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride

1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride (PubChem CID 171175417) has the molecular formula C15H16BrCl2FN2S and a molecular weight of 426.18 g/mol. Its IUPAC name is 1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
PubChem CID171175417
Molecular FormulaC15H16BrCl2FN2S
Molecular Weight426.18 g/mol
Exact Mass423.96
IUPAC Name1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@@H](c2ccc(Cl)s2)N2CCNCC2)c(Br)c1
InChIInChI=1S/C15H15BrClFN2S.ClH/c16-12-9-10(18)1-2-11(12)15(13-3-4-14(17)21-13)20-7-5-19-6-8-20;/h1-4,9,15,19H,5-8H2;1H/t15-;/m0./s1
InChIKeyZJASCPNYQUIUFC-RSAXXLAASA-N
XLogP4.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.18
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171178804
1-[(S)-(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175701
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine;hydrochloride
CID 171179321
1-[(S)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171176975
1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171180369
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine
CID 171178914
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine
CID 171179320
1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180368
1-[(R)-(2-bromo-4-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171274866
1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175713
1-[(R)-(3-bromo-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171179154
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride (CID 171175417) is 1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride is Cl.Fc1ccc([C@@H](c2ccc(Cl)s2)N2CCNCC2)c(Br)c1.
What is the InChIKey of 1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The InChIKey is ZJASCPNYQUIUFC-RSAXXLAASA-N. The full InChI is InChI=1S/C15H15BrClFN2S.ClH/c16-12-9-10(18)1-2-11(12)15(13-3-4-14(17)21-13)20-7-5-19-6-8-20;/h1-4,9,15,19H,5-8H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride has a molecular weight of 426.18 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171175417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).