1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride

C15H16BrCl2FN2S — CID 171175769

IUPAC1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
SMILESCl.Fc1cccc(Br)c1[C@@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C15H15BrClFN2S.ClH/c16-10-2-1-3-11(18)14(10)15(12-4-5-13(17)21-12)20-8-6-19-7-9-20;/h1-5,15,19H,6-9H2;1H/t15-;/m1./s1
InChIKeyWRSZMJUMHZSQAL-XFULWGLBSA-N
MW426.18 g/mol
LogP4.72
Rot. Bonds3

About 1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride

1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride (PubChem CID 171175769) has the molecular formula C15H16BrCl2FN2S and a molecular weight of 426.18 g/mol. Its IUPAC name is 1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
PubChem CID171175769
Molecular FormulaC15H16BrCl2FN2S
Molecular Weight426.18 g/mol
Exact Mass423.96
IUPAC Name1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
SMILESCl.Fc1cccc(Br)c1[C@@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C15H15BrClFN2S.ClH/c16-10-2-1-3-11(18)14(10)15(12-4-5-13(17)21-12)20-8-6-19-7-9-20;/h1-5,15,19H,6-9H2;1H/t15-;/m1./s1
InChIKeyWRSZMJUMHZSQAL-XFULWGLBSA-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-6-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171276674
1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171177115
1-[(R)-(3-bromo-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171179154
1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride
CID 171181447
1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175417
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)-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171178496
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470
1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175713
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine;hydrochloride
CID 171179321
1-[(R)-(2-bromo-6-fluorophenyl)-(furan-2-yl)methyl]piperazine
CID 171179162

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride (CID 171175769) is 1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride is Cl.Fc1cccc(Br)c1[C@@H](c1ccc(Cl)s1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The InChIKey is WRSZMJUMHZSQAL-XFULWGLBSA-N. The full InChI is InChI=1S/C15H15BrClFN2S.ClH/c16-10-2-1-3-11(18)14(10)15(12-4-5-13(17)21-12)20-8-6-19-7-9-20;/h1-5,15,19H,6-9H2;1H/t15-;/m1./s1.
What are the key properties of 1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
1-[(S)-(2-bromo-6-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-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171175769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).