1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride

C17H16Cl2F6N2S — CID 171177362

IUPAC1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1ccc([C@@H](c2ccc(Cl)s2)N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF6N2S.ClH/c18-14-4-3-13(27-14)15(26-7-5-25-6-8-26)11-2-1-10(16(19,20)21)9-12(11)17(22,23)24;/h1-4,9,15,25H,5-8H2;1H/t15-;/m0./s1
InChIKeyJQNNNWIQGNVJJG-RSAXXLAASA-N
MW465.29 g/mol
LogP5.86
Rot. Bonds3

About 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride

1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride (PubChem CID 171177362) has the molecular formula C17H16Cl2F6N2S and a molecular weight of 465.29 g/mol. Its IUPAC name is 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
PubChem CID171177362
Molecular FormulaC17H16Cl2F6N2S
Molecular Weight465.29 g/mol
Exact Mass464.03
IUPAC Name1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1ccc([C@@H](c2ccc(Cl)s2)N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF6N2S.ClH/c18-14-4-3-13(27-14)15(26-7-5-25-6-8-26)11-2-1-10(16(19,20)21)9-12(11)17(22,23)24;/h1-4,9,15,25H,5-8H2;1H/t15-;/m0./s1
InChIKeyJQNNNWIQGNVJJG-RSAXXLAASA-N
XLogP5.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.29
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180368
1-[(R)-(5-chlorothiophen-2-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180166
1-[(R)-(5-chlorothiophen-2-yl)-[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181302
1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171179892
1-[(R)-(5-chlorothiophen-2-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171180017
1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175713
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperazine
CID 3973688
1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171178939
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

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride (CID 171177362) is 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride is Cl.FC(F)(F)c1ccc([C@@H](c2ccc(Cl)s2)N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The InChIKey is JQNNNWIQGNVJJG-RSAXXLAASA-N. The full InChI is InChI=1S/C17H15ClF6N2S.ClH/c18-14-4-3-13(27-14)15(26-7-5-25-6-8-26)11-2-1-10(16(19,20)21)9-12(11)17(22,23)24;/h1-4,9,15,25H,5-8H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride has a molecular weight of 465.29 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171177362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).