1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride

C13H20BrCl2FN2 — CID 171276688

IUPAC1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1cccc(Br)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18BrFN2.2ClH/c1-2-12(17-8-6-16-7-9-17)10-4-3-5-11(14)13(10)15;;/h3-5,12,16H,2,6-9H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyPZYRALUXTPDSAD-LTCKWSDVSA-N
MW374.13 g/mol
LogP3.79
Rot. Bonds3

About 1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride

1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride (PubChem CID 171276688) has the molecular formula C13H20BrCl2FN2 and a molecular weight of 374.13 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride
PubChem CID171276688
Molecular FormulaC13H20BrCl2FN2
Molecular Weight374.13 g/mol
Exact Mass372.02
IUPAC Name1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1cccc(Br)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18BrFN2.2ClH/c1-2-12(17-8-6-16-7-9-17)10-4-3-5-11(14)13(10)15;;/h3-5,12,16H,2,6-9H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyPZYRALUXTPDSAD-LTCKWSDVSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.13
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171276705
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171289332
1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride
CID 171163924
1-[(1S)-1-(2,3-difluorophenyl)propyl]piperazine
CID 171164114
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175772
1-[(1S)-1-(3-bromo-2-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171276706
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)propyl]piperazine
CID 171170213
3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171297357
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171169920
1-[(1R)-1-(2,3-difluorophenyl)butyl]piperazine
CID 171169482
1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine
CID 171169438

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride (CID 171276688) is 1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride is CC[C@@H](c1cccc(Br)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride?
The InChIKey is PZYRALUXTPDSAD-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H18BrFN2.2ClH/c1-2-12(17-8-6-16-7-9-17)10-4-3-5-11(14)13(10)15;;/h3-5,12,16H,2,6-9H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride has a molecular weight of 374.13 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171276688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).