1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride

C16H25BrClFN2 — CID 171163924

IUPAC1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride
SMILESCCCCC[C@@H](c1cccc(Br)c1F)N1CCNCC1.Cl
InChIInChI=1S/C16H24BrFN2.ClH/c1-2-3-4-8-15(20-11-9-19-10-12-20)13-6-5-7-14(17)16(13)18;/h5-7,15,19H,2-4,8-12H2,1H3;1H/t15-;/m0./s1
InChIKeyGHTWWNUYMRREFX-RSAXXLAASA-N
MW379.75 g/mol
LogP4.54
Rot. Bonds6

About 1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride

1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride (PubChem CID 171163924) has the molecular formula C16H25BrClFN2 and a molecular weight of 379.75 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride
PubChem CID171163924
Molecular FormulaC16H25BrClFN2
Molecular Weight379.75 g/mol
Exact Mass378.09
IUPAC Name1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride
SMILESCCCCC[C@@H](c1cccc(Br)c1F)N1CCNCC1.Cl
InChIInChI=1S/C16H24BrFN2.ClH/c1-2-3-4-8-15(20-11-9-19-10-12-20)13-6-5-7-14(17)16(13)18;/h5-7,15,19H,2-4,8-12H2,1H3;1H/t15-;/m0./s1
InChIKeyGHTWWNUYMRREFX-RSAXXLAASA-N
XLogP4.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 54.54
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-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171276705
1-[(1S)-1-(2,3-difluorophenyl)hexyl]piperazine
CID 171164132
1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171276688
1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171309330
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine
CID 171163874
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171289332
1-[(1R)-1-(2-fluorophenyl)hexyl]piperazine
CID 171168263
1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171307633
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride (CID 171163924) is 1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride is CCCCC[C@@H](c1cccc(Br)c1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride?
The InChIKey is GHTWWNUYMRREFX-RSAXXLAASA-N. The full InChI is InChI=1S/C16H24BrFN2.ClH/c1-2-3-4-8-15(20-11-9-19-10-12-20)13-6-5-7-14(17)16(13)18;/h5-7,15,19H,2-4,8-12H2,1H3;1H/t15-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride?
1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride has a molecular weight of 379.75 g/mol, XLogP of 4.54, 6 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)hexyl]piperazine;hydrochloride is sourced from PubChem (CID 171163924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).