1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride

C15H15Cl3F2N2S — CID 171177115

IUPAC1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(F)c([C@@H](c2ccc(Cl)s2)N2CCNCC2)c1Cl
InChIInChI=1S/C15H14Cl2F2N2S.ClH/c16-12-4-3-11(22-12)15(21-7-5-20-6-8-21)13-9(18)1-2-10(19)14(13)17;/h1-4,15,20H,5-8H2;1H/t15-;/m1./s1
InChIKeyNFSGXVUSEVWJKR-XFULWGLBSA-N
MW399.72 g/mol
LogP4.75
Rot. Bonds3

About 1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride

1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride (PubChem CID 171177115) has the molecular formula C15H15Cl3F2N2S and a molecular weight of 399.72 g/mol. Its IUPAC name is 1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
PubChem CID171177115
Molecular FormulaC15H15Cl3F2N2S
Molecular Weight399.72 g/mol
Exact Mass398.00
IUPAC Name1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(F)c([C@@H](c2ccc(Cl)s2)N2CCNCC2)c1Cl
InChIInChI=1S/C15H14Cl2F2N2S.ClH/c16-12-4-3-11(22-12)15(21-7-5-20-6-8-21)13-9(18)1-2-10(19)14(13)17;/h1-4,15,20H,5-8H2;1H/t15-;/m1./s1
InChIKeyNFSGXVUSEVWJKR-XFULWGLBSA-N
XLogP4.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175769
1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride
CID 171181447
1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175713
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine;hydrochloride
CID 171179321
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine
CID 171179320
1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171175915
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine
CID 171179318
1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177801
1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171178939
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171179364
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171178496

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride (CID 171177115) is 1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride is Cl.Fc1ccc(F)c([C@@H](c2ccc(Cl)s2)N2CCNCC2)c1Cl.
What is the InChIKey of 1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
The InChIKey is NFSGXVUSEVWJKR-XFULWGLBSA-N. The full InChI is InChI=1S/C15H14Cl2F2N2S.ClH/c16-12-4-3-11(22-12)15(21-7-5-20-6-8-21)13-9(18)1-2-10(19)14(13)17;/h1-4,15,20H,5-8H2;1H/t15-;/m1./s1.
What are the key properties of 1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride?
1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride has a molecular weight of 399.72 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171177115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).