1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride

C16H26BrCl2FN2 — CID 171307633

IUPAC1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1cc(F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24BrFN2.2ClH/c1-2-3-4-5-16(20-10-8-19-9-11-20)14-12-13(18)6-7-15(14)17;;/h6-7,12,16,19H,2-5,8-11H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyIIGCLLPBCKBZTP-GGMCWBHBSA-N
MW416.21 g/mol
LogP4.96
Rot. Bonds6

About 1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride

1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride (PubChem CID 171307633) has the molecular formula C16H26BrCl2FN2 and a molecular weight of 416.21 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride
PubChem CID171307633
Molecular FormulaC16H26BrCl2FN2
Molecular Weight416.21 g/mol
Exact Mass414.06
IUPAC Name1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1cc(F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24BrFN2.2ClH/c1-2-3-4-5-16(20-10-8-19-9-11-20)14-12-13(18)6-7-15(14)17;;/h6-7,12,16,19H,2-5,8-11H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyIIGCLLPBCKBZTP-GGMCWBHBSA-N
XLogP4.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2-bromo-5-fluorophenyl)pentyl]piperazine
CID 171163752
1-[(1R)-1-(2-bromo-5-fluorophenyl)butyl]piperazine
CID 171169151
4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171309008
1-[(1S)-1-(2,4-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171163026
1-[(1S)-1-(2,4-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308638
1-[(1S)-1-(2-chloro-5-fluorophenyl)pentyl]piperazine;hydrochloride
CID 171164586
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
1-[(1R)-1-(2-bromo-5-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171275863
1-[(1R)-1-(5-fluoro-2-methylphenyl)pentyl]piperazine;dihydrochloride
CID 171307766
1-[(1R)-1-(2,5-dibromophenyl)pentyl]piperazine
CID 171308409
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171287499
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171288505

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride (CID 171307633) is 1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride is CCCCC[C@H](c1cc(F)ccc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride?
The InChIKey is IIGCLLPBCKBZTP-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H24BrFN2.2ClH/c1-2-3-4-5-16(20-10-8-19-9-11-20)14-12-13(18)6-7-15(14)17;;/h6-7,12,16,19H,2-5,8-11H2,1H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride has a molecular weight of 416.21 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171307633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).