1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine

C16H24BrFN2 — CID 171310093

IUPAC1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine
SMILESCC(C)CC[C@@H](c1c(F)cccc1Br)N1CCNCC1
InChIInChI=1S/C16H24BrFN2/c1-12(2)6-7-15(20-10-8-19-9-11-20)16-13(17)4-3-5-14(16)18/h3-5,12,15,19H,6-11H2,1-2H3/t15-/m0/s1
InChIKeyZEKGUIZRMPLIMU-HNNXBMFYSA-N
MW343.28 g/mol
LogP3.97
Rot. Bonds5

About 1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine

1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine (PubChem CID 171310093) 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)-4-methylpentyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine
PubChem CID171310093
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC Name1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine
SMILESCC(C)CC[C@@H](c1c(F)cccc1Br)N1CCNCC1
InChIInChI=1S/C16H24BrFN2/c1-12(2)6-7-15(20-10-8-19-9-11-20)16-13(17)4-3-5-14(16)18/h3-5,12,15,19H,6-11H2,1-2H3/t15-/m0/s1
InChIKeyZEKGUIZRMPLIMU-HNNXBMFYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine
CID 171163874
1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine
CID 171310131
1-[(1R)-1-(2-bromo-6-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171289311
1-[(1S)-1-(2-bromophenyl)-4-methylpentyl]piperazine
CID 171309839
1-[(1R)-1-(2,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171169542
1-[(1S)-1-(2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171181869
1-[(1R)-4-methyl-1-(2,4,6-trifluorophenyl)pentyl]piperazine
CID 171310915
1-[(1S)-1-(2,6-difluorophenyl)pentyl]piperazine;dihydrochloride
CID 171309043
1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310774
1-[(1S)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171163897
1-[(1R)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171169412
1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310660

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine (CID 171310093) is 1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine is CC(C)CC[C@@H](c1c(F)cccc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine?
The InChIKey is ZEKGUIZRMPLIMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-12(2)6-7-15(20-10-8-19-9-11-20)16-13(17)4-3-5-14(16)18/h3-5,12,15,19H,6-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine?
1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine has a molecular weight of 343.28 g/mol, XLogP of 3.97, 5 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)-4-methylpentyl]piperazine is sourced from PubChem (CID 171310093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).