1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride

C17H25Cl3F4N2 — CID 171308030

IUPAC1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H23ClF4N2.2ClH/c1-2-3-4-5-14(24-10-8-23-9-11-24)15-12(17(20,21)22)6-7-13(18)16(15)19;;/h6-7,14,23H,2-5,8-11H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyOJQLMOQUSTTZGB-FMOMHUKBSA-N
MW439.75 g/mol
LogP5.87
Rot. Bonds6

About 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride

1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (PubChem CID 171308030) has the molecular formula C17H25Cl3F4N2 and a molecular weight of 439.75 g/mol. Its IUPAC name is 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
PubChem CID171308030
Molecular FormulaC17H25Cl3F4N2
Molecular Weight439.75 g/mol
Exact Mass438.10
IUPAC Name1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H23ClF4N2.2ClH/c1-2-3-4-5-14(24-10-8-23-9-11-24)15-12(17(20,21)22)6-7-13(18)16(15)19;;/h6-7,14,23H,2-5,8-11H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyOJQLMOQUSTTZGB-FMOMHUKBSA-N
XLogP5.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 55.87
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-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine
CID 171166242
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173862
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171292605
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302888
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309262
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171510
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308402
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309700
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine
CID 171171538
1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171309330
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308034
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309256

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (CID 171308030) is 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is CCCCC[C@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The InChIKey is OJQLMOQUSTTZGB-FMOMHUKBSA-N. The full InChI is InChI=1S/C17H23ClF4N2.2ClH/c1-2-3-4-5-14(24-10-8-23-9-11-24)15-12(17(20,21)22)6-7-13(18)16(15)19;;/h6-7,14,23H,2-5,8-11H2,1H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride has a molecular weight of 439.75 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171308030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).