1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride

C16H19Cl2FN2S — CID 171180363

IUPAC1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
SMILESCc1ccc(Cl)c([C@H](c2ccsc2)N2CCNCC2)c1F.Cl
InChIInChI=1S/C16H18ClFN2S.ClH/c1-11-2-3-13(17)14(15(11)18)16(12-4-9-21-10-12)20-7-5-19-6-8-20;/h2-4,9-10,16,19H,5-8H2,1H3;1H/t16-;/m0./s1
InChIKeyMVBODEPGGQTQJA-NTISSMGPSA-N
MW361.31 g/mol
LogP4.27
Rot. Bonds3

About 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride

1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride (PubChem CID 171180363) has the molecular formula C16H19Cl2FN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
PubChem CID171180363
Molecular FormulaC16H19Cl2FN2S
Molecular Weight361.31 g/mol
Exact Mass360.06
IUPAC Name1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
SMILESCc1ccc(Cl)c([C@H](c2ccsc2)N2CCNCC2)c1F.Cl
InChIInChI=1S/C16H18ClFN2S.ClH/c1-11-2-3-13(17)14(15(11)18)16(12-4-9-21-10-12)20-7-5-19-6-8-20;/h2-4,9-10,16,19H,5-8H2,1H3;1H/t16-;/m0./s1
InChIKeyMVBODEPGGQTQJA-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)-(2-chloro-6-fluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171175232
1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171177467
1-[(R)-(2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171179292
1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171175913
1-[(R)-(5-fluoro-2-methylphenyl)-thiophen-3-ylmethyl]piperazine
CID 171179397
1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine
CID 171177034
1-[(R)-thiophen-2-yl(thiophen-3-yl)methyl]piperazine;dihydrochloride
CID 171280742
1-[(S)-(2-chloro-3-fluorophenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171179125
1-[(R)-(2,6-difluoro-4-methoxyphenyl)-thiophen-3-ylmethyl]piperazine
CID 171181424
1-[(R)-(3,6-dichloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171181440
1-[(S)-(3,6-dichloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171178009
1-[(R)-(3,5-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171179419

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride (CID 171180363) is 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride is Cc1ccc(Cl)c([C@H](c2ccsc2)N2CCNCC2)c1F.Cl.
What is the InChIKey of 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride?
The InChIKey is MVBODEPGGQTQJA-NTISSMGPSA-N. The full InChI is InChI=1S/C16H18ClFN2S.ClH/c1-11-2-3-13(17)14(15(11)18)16(12-4-9-21-10-12)20-7-5-19-6-8-20;/h2-4,9-10,16,19H,5-8H2,1H3;1H/t16-;/m0./s1.
What are the key properties of 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride?
1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]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)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171180363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).