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

C15H16Cl3FN2S — CID 171175713

IUPAC1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
SMILESCl.Fc1cc(Cl)ccc1[C@@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C15H15Cl2FN2S.ClH/c16-10-1-2-11(12(18)9-10)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
InChIKeyPMTDXKNPZSLOBV-RSAXXLAASA-N
MW381.73 g/mol
LogP4.61
Rot. Bonds3

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

1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride (PubChem CID 171175713) has the molecular formula C15H16Cl3FN2S and a molecular weight of 381.73 g/mol. Its IUPAC name is 1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
PubChem CID171175713
Molecular FormulaC15H16Cl3FN2S
Molecular Weight381.73 g/mol
Exact Mass380.01
IUPAC Name1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
SMILESCl.Fc1cc(Cl)ccc1[C@@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C15H15Cl2FN2S.ClH/c16-10-1-2-11(12(18)9-10)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
InChIKeyPMTDXKNPZSLOBV-RSAXXLAASA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.73
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171178939
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine;hydrochloride
CID 171179321
1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171178614
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine
CID 171179320
1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride
CID 171181189
1-[(R)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171178804
1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175417
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-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171177115
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine
CID 171178914
1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180368

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride (CID 171175713) is 1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride is Cl.Fc1cc(Cl)ccc1[C@@H](c1ccc(Cl)s1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The InChIKey is PMTDXKNPZSLOBV-RSAXXLAASA-N. The full InChI is InChI=1S/C15H15Cl2FN2S.ClH/c16-10-1-2-11(12(18)9-10)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)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride has a molecular weight of 381.73 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171175713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).