1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

C15H17BrCl2F2N2S — CID 171291239

IUPAC1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Br)cc(F)c1[C@@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C15H15BrF2N2S.2ClH/c16-10-8-11(17)14(12(18)9-10)15(13-2-1-7-21-13)20-5-3-19-4-6-20;;/h1-2,7-9,15,19H,3-6H2;2*1H/t15-;;/m1../s1
InChIKeyXXRVXIXOFMDFFJ-QCUBGVIVSA-N
MW446.19 g/mol
LogP4.63
Rot. Bonds3

About 1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171291239) has the molecular formula C15H17BrCl2F2N2S and a molecular weight of 446.19 g/mol. Its IUPAC name is 1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
PubChem CID171291239
Molecular FormulaC15H17BrCl2F2N2S
Molecular Weight446.19 g/mol
Exact Mass443.96
IUPAC Name1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Br)cc(F)c1[C@@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C15H15BrF2N2S.2ClH/c16-10-8-11(17)14(12(18)9-10)15(13-2-1-7-21-13)20-5-3-19-4-6-20;;/h1-2,7-9,15,19H,3-6H2;2*1H/t15-;;/m1../s1
InChIKeyXXRVXIXOFMDFFJ-QCUBGVIVSA-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

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Related Compounds

1-[(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171276674
1-[(R)-(3-bromo-5-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171276826
1-[(S)-(3-bromo-5-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171289451
1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171277701
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
3,5-difluoro-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171297657
1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284051
1-[(R)-(2-bromo-4-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171274866
1-[(R)-thiophen-2-yl-(2,4,5-trifluorophenyl)methyl]piperazine
CID 171180610
1-[(S)-(2,5-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171296235
1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279231

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171291239) is 1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(Br)cc(F)c1[C@@H](c1cccs1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The InChIKey is XXRVXIXOFMDFFJ-QCUBGVIVSA-N. The full InChI is InChI=1S/C15H15BrF2N2S.2ClH/c16-10-8-11(17)14(12(18)9-10)15(13-2-1-7-21-13)20-5-3-19-4-6-20;;/h1-2,7-9,15,19H,3-6H2;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
1-[(S)-(4-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-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).