1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine

C16H24BrFN2 — CID 171310131

IUPAC1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine
SMILESCC(C)CC[C@@H](c1cccc(F)c1Br)N1CCNCC1
InChIInChI=1S/C16H24BrFN2/c1-12(2)6-7-15(20-10-8-19-9-11-20)13-4-3-5-14(18)16(13)17/h3-5,12,15,19H,6-11H2,1-2H3/t15-/m0/s1
InChIKeyRTWKHZULFKIVTL-HNNXBMFYSA-N
MW343.28 g/mol
LogP3.97
Rot. Bonds5

About 1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine

1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine (PubChem CID 171310131) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine
PubChem CID171310131
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC Name1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine
SMILESCC(C)CC[C@@H](c1cccc(F)c1Br)N1CCNCC1
InChIInChI=1S/C16H24BrFN2/c1-12(2)6-7-15(20-10-8-19-9-11-20)13-4-3-5-14(18)16(13)17/h3-5,12,15,19H,6-11H2,1-2H3/t15-/m0/s1
InChIKeyRTWKHZULFKIVTL-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-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171164385
1-[(1S)-1-(2-bromo-6-fluorophenyl)-4-methylpentyl]piperazine
CID 171310093
1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310774
1-[(1S)-1-(2-bromophenyl)-4-methylpentyl]piperazine
CID 171309839
1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171289876
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306035
1-[(1R)-1-(2,3-dichlorophenyl)-4-methylpentyl]piperazine
CID 171310901
1-[(1S)-4-methyl-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171310211
1-[(1S)-1-(2-chlorophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310400
1-[(1R)-1-(2,3-difluorophenyl)butyl]piperazine
CID 171169482
1-[(1R)-1-(2-chlorophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311166

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine (CID 171310131) is 1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine is CC(C)CC[C@@H](c1cccc(F)c1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine?
The InChIKey is RTWKHZULFKIVTL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-12(2)6-7-15(20-10-8-19-9-11-20)13-4-3-5-14(18)16(13)17/h3-5,12,15,19H,6-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine?
1-[(1S)-1-(2-bromo-3-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-3-fluorophenyl)-4-methylpentyl]piperazine is sourced from PubChem (CID 171310131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).