1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride

C16H19Cl2FN2S — CID 171175915

IUPAC1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride
SMILESCc1cc([C@@H](c2ccc(Cl)s2)N2CCNCC2)ccc1F.Cl
InChIInChI=1S/C16H18ClFN2S.ClH/c1-11-10-12(2-3-13(11)18)16(14-4-5-15(17)21-14)20-8-6-19-7-9-20;/h2-5,10,16,19H,6-9H2,1H3;1H/t16-;/m0./s1
InChIKeyNCFRVQHGQPKCLA-NTISSMGPSA-N
MW361.31 g/mol
LogP4.27
Rot. Bonds3

About 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride

1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride (PubChem CID 171175915) has the molecular formula C16H19Cl2FN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride
PubChem CID171175915
Molecular FormulaC16H19Cl2FN2S
Molecular Weight361.31 g/mol
Exact Mass360.06
IUPAC Name1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride
SMILESCc1cc([C@@H](c2ccc(Cl)s2)N2CCNCC2)ccc1F.Cl
InChIInChI=1S/C16H18ClFN2S.ClH/c1-11-10-12(2-3-13(11)18)16(14-4-5-15(17)21-14)20-8-6-19-7-9-20;/h2-5,10,16,19H,6-9H2,1H3;1H/t16-;/m0./s1
InChIKeyNCFRVQHGQPKCLA-NTISSMGPSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine
CID 171179318
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171179364
1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177801
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171178496
1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175713
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-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3787615
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)-(2,5-difluorophenyl)methyl]piperazine
CID 171179320

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride (CID 171175915) is 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride is Cc1cc([C@@H](c2ccc(Cl)s2)N2CCNCC2)ccc1F.Cl.
What is the InChIKey of 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride?
The InChIKey is NCFRVQHGQPKCLA-NTISSMGPSA-N. The full InChI is InChI=1S/C16H18ClFN2S.ClH/c1-11-10-12(2-3-13(11)18)16(14-4-5-15(17)21-14)20-8-6-19-7-9-20;/h2-5,10,16,19H,6-9H2,1H3;1H/t16-;/m0./s1.
What are the key properties of 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride?
1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride has a molecular weight of 361.31 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171175915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).