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

C17H27Cl2F3N2 — CID 171308640

IUPAC1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H25F3N2.2ClH/c1-2-3-4-5-16(22-12-10-21-11-13-22)14-6-8-15(9-7-14)17(18,19)20;;/h6-9,16,21H,2-5,10-13H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyCZVWUBVSKSZAAE-SQKCAUCHSA-N
MW387.32 g/mol
LogP5.08
Rot. Bonds6

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

1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (PubChem CID 171308640) has the molecular formula C17H27Cl2F3N2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
PubChem CID171308640
Molecular FormulaC17H27Cl2F3N2
Molecular Weight387.32 g/mol
Exact Mass386.15
IUPAC Name1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H25F3N2.2ClH/c1-2-3-4-5-16(22-12-10-21-11-13-22)14-6-8-15(9-7-14)17(18,19)20;;/h6-9,16,21H,2-5,10-13H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyCZVWUBVSKSZAAE-SQKCAUCHSA-N
XLogP5.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.32
LogP ≤ 55.08
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-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171168374
1-[(1S)-1-[4-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171162894
1-[(1S)-1-(4-tert-butylphenyl)pentyl]piperazine;dihydrochloride
CID 171308868
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride
CID 171309260
1-[(1S)-4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171162914
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171171241
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171307950
1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propyl]piperazine;hydrochloride
CID 171167100
(3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 171174156
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309700
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308402
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine
CID 171171240

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (CID 171308640) is 1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The InChIKey is CZVWUBVSKSZAAE-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H25F3N2.2ClH/c1-2-3-4-5-16(22-12-10-21-11-13-22)14-6-8-15(9-7-14)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-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride has a molecular weight of 387.32 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171308640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).