1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride

C15H15Cl4FN2S — CID 171181447

IUPAC1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride
SMILESCl.Fc1c(Cl)ccc(Cl)c1[C@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C15H14Cl3FN2S.ClH/c16-9-1-2-10(17)14(19)13(9)15(11-3-4-12(18)22-11)21-7-5-20-6-8-21;/h1-4,15,20H,5-8H2;1H/t15-;/m0./s1
InChIKeyLPJQOGYHACDJGN-RSAXXLAASA-N
MW416.18 g/mol
LogP5.26
Rot. Bonds3

About 1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride

1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride (PubChem CID 171181447) has the molecular formula C15H15Cl4FN2S and a molecular weight of 416.18 g/mol. Its IUPAC name is 1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride
PubChem CID171181447
Molecular FormulaC15H15Cl4FN2S
Molecular Weight416.18 g/mol
Exact Mass413.97
IUPAC Name1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride
SMILESCl.Fc1c(Cl)ccc(Cl)c1[C@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C15H14Cl3FN2S.ClH/c16-9-1-2-10(17)14(19)13(9)15(11-3-4-12(18)22-11)21-7-5-20-6-8-21;/h1-4,15,20H,5-8H2;1H/t15-;/m0./s1
InChIKeyLPJQOGYHACDJGN-RSAXXLAASA-N
XLogP5.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.18
LogP ≤ 55.26
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-chloro-3,6-difluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171177115
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)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470
1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177801
1-[(S)-(2-bromo-6-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175769
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)-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171178496
1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171178008
1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171180326
1-[(R)-(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]piperazine
CID 92754745

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride (CID 171181447) is 1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride is Cl.Fc1c(Cl)ccc(Cl)c1[C@H](c1ccc(Cl)s1)N1CCNCC1.
What is the InChIKey of 1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride?
The InChIKey is LPJQOGYHACDJGN-RSAXXLAASA-N. The full InChI is InChI=1S/C15H14Cl3FN2S.ClH/c16-9-1-2-10(17)14(19)13(9)15(11-3-4-12(18)22-11)21-7-5-20-6-8-21;/h1-4,15,20H,5-8H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride?
1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride has a molecular weight of 416.18 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171181447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).