1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride

C17H27Cl2F3N2O — CID 171309260

IUPAC1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H25F3N2O.2ClH/c1-2-3-4-5-16(22-12-10-21-11-13-22)14-6-8-15(9-7-14)23-17(18,19)20;;/h6-9,16,21H,2-5,10-13H2,1H3;2*1H/t16-;;/m0../s1
InChIKeySYIMDZBMDUSSOH-SQKCAUCHSA-N
MW403.32 g/mol
LogP4.96
Rot. Bonds7

About 1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride

1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride (PubChem CID 171309260) has the molecular formula C17H27Cl2F3N2O and a molecular weight of 403.32 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride
PubChem CID171309260
Molecular FormulaC17H27Cl2F3N2O
Molecular Weight403.32 g/mol
Exact Mass402.15
IUPAC Name1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H25F3N2O.2ClH/c1-2-3-4-5-16(22-12-10-21-11-13-22)14-6-8-15(9-7-14)23-17(18,19)20;;/h6-9,16,21H,2-5,10-13H2,1H3;2*1H/t16-;;/m0../s1
InChIKeySYIMDZBMDUSSOH-SQKCAUCHSA-N
XLogP4.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.96
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-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171171241
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine
CID 171171240
(4R)-4-piperazin-1-yl-4-[4-(trifluoromethoxy)phenyl]butan-1-ol;hydrochloride
CID 171173829
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171172081
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279194
1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308640
1-[(1R)-1-(4-ethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171307483
1-[(1S)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171309375
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171308077
1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171168374
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171170981
1-[(1R)-2-fluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 171182554

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride (CID 171309260) is 1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride?
The InChIKey is SYIMDZBMDUSSOH-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H25F3N2O.2ClH/c1-2-3-4-5-16(22-12-10-21-11-13-22)14-6-8-15(9-7-14)23-17(18,19)20;;/h6-9,16,21H,2-5,10-13H2,1H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride?
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride has a molecular weight of 403.32 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).