1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride

C17H26Cl2F4N2 — CID 171307950

IUPAC1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24F4N2.2ClH/c1-2-3-4-5-16(23-10-8-22-9-11-23)14-7-6-13(12-15(14)18)17(19,20)21;;/h6-7,12,16,22H,2-5,8-11H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyVLUSIMRUEBKWHK-GGMCWBHBSA-N
MW405.31 g/mol
LogP5.21
Rot. Bonds6

About 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride

1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (PubChem CID 171307950) has the molecular formula C17H26Cl2F4N2 and a molecular weight of 405.31 g/mol. Its IUPAC name is 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
PubChem CID171307950
Molecular FormulaC17H26Cl2F4N2
Molecular Weight405.31 g/mol
Exact Mass404.14
IUPAC Name1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24F4N2.2ClH/c1-2-3-4-5-16(23-10-8-22-9-11-23)14-7-6-13(12-15(14)18)17(19,20)21;;/h6-7,12,16,22H,2-5,8-11H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyVLUSIMRUEBKWHK-GGMCWBHBSA-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

(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173767
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311008
1-[(1S)-3-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165308
1-[(1S)-1-(2,4-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171163026
1-[(1S)-1-(2,4-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308638
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309239
1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308640
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309341
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171170650
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309256
1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171168374
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (CID 171307950) is 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is CCCCC[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The InChIKey is VLUSIMRUEBKWHK-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H24F4N2.2ClH/c1-2-3-4-5-16(23-10-8-22-9-11-23)14-7-6-13(12-15(14)18)17(19,20)21;;/h6-7,12,16,22H,2-5,8-11H2,1H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-fluoro-4-(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-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171307950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).