1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride

C15H24BrCl2FN2 — CID 171309031

IUPAC1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride
SMILESCCCC[C@@H](c1cc(F)cc(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22BrFN2.2ClH/c1-2-3-4-15(19-7-5-18-6-8-19)12-9-13(16)11-14(17)10-12;;/h9-11,15,18H,2-8H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyNDXIUONLBWDKQW-CKUXDGONSA-N
MW402.18 g/mol
LogP4.57
Rot. Bonds5

About 1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride

1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride (PubChem CID 171309031) has the molecular formula C15H24BrCl2FN2 and a molecular weight of 402.18 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride
PubChem CID171309031
Molecular FormulaC15H24BrCl2FN2
Molecular Weight402.18 g/mol
Exact Mass400.05
IUPAC Name1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride
SMILESCCCC[C@@H](c1cc(F)cc(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22BrFN2.2ClH/c1-2-3-4-15(19-7-5-18-6-8-19)12-9-13(16)11-14(17)10-12;;/h9-11,15,18H,2-8H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyNDXIUONLBWDKQW-CKUXDGONSA-N
XLogP4.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.18
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3,5-dibromophenyl)pentyl]piperazine
CID 171309615
1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171164403
1-[(1R)-1-(3-chloro-5-fluorophenyl)pentyl]piperazine
CID 171169830
(2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173510
1-[(1S)-1-(4-bromo-3-fluorophenyl)pentyl]piperazine;dihydrochloride
CID 171308863
1-[(1R)-1-(4-bromo-3-fluorophenyl)pentyl]piperazine;dihydrochloride
CID 171307566
1-[(1S)-1-(3,5-difluorophenyl)butyl]piperazine
CID 171164364
1-[(1S)-1-(5-bromo-3-pyridinyl)pentyl]piperazine;dihydrochloride
CID 171308612
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171170520
1-[(1R)-1-(5-bromo-3-pyridinyl)hexyl]piperazine
CID 171307316
1-[(1S)-1-(2-bromo-5-fluorophenyl)pentyl]piperazine
CID 171163752
1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171277333

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride (CID 171309031) is 1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride is CCCC[C@@H](c1cc(F)cc(Br)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride?
The InChIKey is NDXIUONLBWDKQW-CKUXDGONSA-N. The full InChI is InChI=1S/C15H22BrFN2.2ClH/c1-2-3-4-15(19-7-5-18-6-8-19)12-9-13(16)11-14(17)10-12;;/h9-11,15,18H,2-8H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride has a molecular weight of 402.18 g/mol, XLogP of 4.57, 5 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-5-fluorophenyl)pentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).