1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

C15H17BrCl2F2N2S — CID 171277701

IUPAC1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Br)c(F)c1[C@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C15H15BrF2N2S.2ClH/c16-10-3-4-11(17)13(14(10)18)15(12-2-1-9-21-12)20-7-5-19-6-8-20;;/h1-4,9,15,19H,5-8H2;2*1H/t15-;;/m0../s1
InChIKeyJUIBFSXLNYKZGZ-CKUXDGONSA-N
MW446.19 g/mol
LogP4.63
Rot. Bonds3

About 1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171277701) has the molecular formula C15H17BrCl2F2N2S and a molecular weight of 446.19 g/mol. Its IUPAC name is 1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
PubChem CID171277701
Molecular FormulaC15H17BrCl2F2N2S
Molecular Weight446.19 g/mol
Exact Mass443.96
IUPAC Name1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Br)c(F)c1[C@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C15H15BrF2N2S.2ClH/c16-10-3-4-11(17)13(14(10)18)15(12-2-1-9-21-12)20-7-5-19-6-8-20;;/h1-4,9,15,19H,5-8H2;2*1H/t15-;;/m0../s1
InChIKeyJUIBFSXLNYKZGZ-CKUXDGONSA-N
XLogP4.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.19
LogP ≤ 54.63
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-[(R)-thiophen-2-yl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171179538
1-[(S)-thiophen-2-yl-(2,3,6-trifluorophenyl)methyl]piperazine;dihydrochloride
CID 171290300
1-[(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171276674
1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171180326
1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171291239
1-[(R)-(2,6-difluoro-3-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 171181458
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983
1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279231
6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171302056
1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171281047
1-[(R)-(3,6-dichloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171181440
1-[(R)-(3,4-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171283652

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171277701) is 1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(Br)c(F)c1[C@H](c1cccs1)N1CCNCC1.
What is the InChIKey of 1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The InChIKey is JUIBFSXLNYKZGZ-CKUXDGONSA-N. The full InChI is InChI=1S/C15H15BrF2N2S.2ClH/c16-10-3-4-11(17)13(14(10)18)15(12-2-1-9-21-12)20-7-5-19-6-8-20;;/h1-4,9,15,19H,5-8H2;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride has a molecular weight of 446.19 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).