1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine

C16H24BrFN2 — CID 171163874

IUPAC1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1c(F)cccc1Br)N1CCNCC1
InChIInChI=1S/C16H24BrFN2/c1-2-3-4-8-15(20-11-9-19-10-12-20)16-13(17)6-5-7-14(16)18/h5-7,15,19H,2-4,8-12H2,1H3/t15-/m0/s1
InChIKeyXOXZONFLNHQNFU-HNNXBMFYSA-N
MW343.28 g/mol
LogP4.11
Rot. Bonds6

About 1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine

1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine (PubChem CID 171163874) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine
PubChem CID171163874
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC Name1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1c(F)cccc1Br)N1CCNCC1
InChIInChI=1S/C16H24BrFN2/c1-2-3-4-8-15(20-11-9-19-10-12-20)16-13(17)6-5-7-14(16)18/h5-7,15,19H,2-4,8-12H2,1H3/t15-/m0/s1
InChIKeyXOXZONFLNHQNFU-HNNXBMFYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.11
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-(2,6-difluorophenyl)pentyl]piperazine;dihydrochloride
CID 171309043
1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine
CID 171310093
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309262
1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride
CID 171163924
1-[(1S)-1-(2,3-difluorophenyl)hexyl]piperazine
CID 171164132
1-[(1R)-1-(2-fluorophenyl)hexyl]piperazine
CID 171168263
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308034
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
1-[(1R)-1-(2-bromo-6-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171289311
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)pentyl]piperazine
CID 171166244
1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171309408

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine (CID 171163874) is 1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine is CCCCC[C@@H](c1c(F)cccc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine?
The InChIKey is XOXZONFLNHQNFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-2-3-4-8-15(20-11-9-19-10-12-20)16-13(17)6-5-7-14(16)18/h5-7,15,19H,2-4,8-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine?
1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine has a molecular weight of 343.28 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine is sourced from PubChem (CID 171163874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).