1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride

C17H26Cl2F4N2 — CID 171309262

IUPAC1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24F4N2.2ClH/c1-2-3-4-8-15(23-11-9-22-10-12-23)16-13(17(19,20)21)6-5-7-14(16)18;;/h5-7,15,22H,2-4,8-12H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyQIJYUSXGENQAEB-CKUXDGONSA-N
MW405.31 g/mol
LogP5.21
Rot. Bonds6

About 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride

1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (PubChem CID 171309262) has the molecular formula C17H26Cl2F4N2 and a molecular weight of 405.31 g/mol. Its IUPAC name is 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
PubChem CID171309262
Molecular FormulaC17H26Cl2F4N2
Molecular Weight405.31 g/mol
Exact Mass404.14
IUPAC Name1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24F4N2.2ClH/c1-2-3-4-8-15(23-11-9-22-10-12-23)16-13(17(19,20)21)6-5-7-14(16)18;;/h5-7,15,22H,2-4,8-12H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyQIJYUSXGENQAEB-CKUXDGONSA-N
XLogP5.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.21
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)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165540
1-[(1S)-1-(2,6-difluorophenyl)pentyl]piperazine;dihydrochloride
CID 171309043
1-[(1S)-2-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171181975
1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine
CID 171163874
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308030
1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165457
(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306157
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308034
1-[(1S)-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309199
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
1-[(1S)-1-(2,3-difluorophenyl)hexyl]piperazine
CID 171164132
1-[(1R)-1-(2-fluorophenyl)hexyl]piperazine
CID 171168263

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (CID 171309262) is 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The InChIKey is QIJYUSXGENQAEB-CKUXDGONSA-N. The full InChI is InChI=1S/C17H24F4N2.2ClH/c1-2-3-4-8-15(23-11-9-22-10-12-23)16-13(17(19,20)21)6-5-7-14(16)18;;/h5-7,15,22H,2-4,8-12H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride has a molecular weight of 405.31 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).