1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride

C16H20ClFN2S — CID 171175913

IUPAC1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
SMILESCc1cc([C@@H](c2ccsc2)N2CCNCC2)ccc1F.Cl
InChIInChI=1S/C16H19FN2S.ClH/c1-12-10-13(2-3-15(12)17)16(14-4-9-20-11-14)19-7-5-18-6-8-19;/h2-4,9-11,16,18H,5-8H2,1H3;1H/t16-;/m0./s1
InChIKeyWOBRXZCSINILAB-NTISSMGPSA-N
MW326.87 g/mol
LogP3.61
Rot. Bonds3

About 1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride

1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride (PubChem CID 171175913) has the molecular formula C16H20ClFN2S and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
PubChem CID171175913
Molecular FormulaC16H20ClFN2S
Molecular Weight326.87 g/mol
Exact Mass326.10
IUPAC Name1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
SMILESCc1cc([C@@H](c2ccsc2)N2CCNCC2)ccc1F.Cl
InChIInChI=1S/C16H19FN2S.ClH/c1-12-10-13(2-3-15(12)17)16(14-4-9-20-11-14)19-7-5-18-6-8-19;/h2-4,9-11,16,18H,5-8H2,1H3;1H/t16-;/m0./s1
InChIKeyWOBRXZCSINILAB-NTISSMGPSA-N
XLogP3.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(R)-piperazin-1-yl(thiophen-3-yl)methyl]phenol;hydrochloride
CID 171178362
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
CID 171180508
1-[(R)-(3,5-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171179419
1-[(R)-(2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171179292
1-[(S)-(2-fluoro-4-methylphenyl)-thiophen-3-ylmethyl]piperazine
CID 171175555
1-[(R)-(5-fluoro-2-methylphenyl)-thiophen-3-ylmethyl]piperazine
CID 171179397
1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171177467
1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171180363
1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171175915
1-[(R)-thiophen-3-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179883
2-fluoro-6-[(R)-piperazin-1-yl(thiophen-3-yl)methyl]phenol;hydrochloride
CID 171178386
1-[(S)-(2-chloro-3-fluorophenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171179125

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride (CID 171175913) is 1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride is Cc1cc([C@@H](c2ccsc2)N2CCNCC2)ccc1F.Cl.
What is the InChIKey of 1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride?
The InChIKey is WOBRXZCSINILAB-NTISSMGPSA-N. The full InChI is InChI=1S/C16H19FN2S.ClH/c1-12-10-13(2-3-15(12)17)16(14-4-9-20-11-14)19-7-5-18-6-8-19;/h2-4,9-11,16,18H,5-8H2,1H3;1H/t16-;/m0./s1.
What are the key properties of 1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride?
1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171175913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).