1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine

C17H24BrF3N2O — CID 171171090

IUPAC1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine
SMILESCCCCC[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C17H24BrF3N2O/c1-2-3-4-5-16(23-8-6-22-7-9-23)13-10-14(18)12-15(11-13)24-17(19,20)21/h10-12,16,22H,2-9H2,1H3/t16-/m1/s1
InChIKeyUHZICEVBCLEUQA-MRXNPFEDSA-N
MW409.29 g/mol
LogP4.87
Rot. Bonds7

About 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine

1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine (PubChem CID 171171090) has the molecular formula C17H24BrF3N2O and a molecular weight of 409.29 g/mol. Its IUPAC name is 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine
PubChem CID171171090
Molecular FormulaC17H24BrF3N2O
Molecular Weight409.29 g/mol
Exact Mass408.10
IUPAC Name1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine
SMILESCCCCC[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C17H24BrF3N2O/c1-2-3-4-5-16(23-8-6-22-7-9-23)13-10-14(18)12-15(11-13)24-17(19,20)21/h10-12,16,22H,2-9H2,1H3/t16-/m1/s1
InChIKeyUHZICEVBCLEUQA-MRXNPFEDSA-N
XLogP4.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171165677
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171171112
1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171165756
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171170520
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171172081
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride
CID 171309260
1-[(1S)-1-(3,5-dibromophenyl)pentyl]piperazine
CID 171309615
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171308077
1-[(1S)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171309375
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171171045
1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride
CID 171309031
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171137

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine?
The IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine (CID 171171090) is 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine?
The canonical SMILES for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine is CCCCC[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine?
The InChIKey is UHZICEVBCLEUQA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24BrF3N2O/c1-2-3-4-5-16(23-8-6-22-7-9-23)13-10-14(18)12-15(11-13)24-17(19,20)21/h10-12,16,22H,2-9H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine?
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine has a molecular weight of 409.29 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine is sourced from PubChem (CID 171171090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).