1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride

C17H26Cl3F3N2 — CID 171309256

IUPAC1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24ClF3N2.2ClH/c1-2-3-4-5-16(23-10-8-22-9-11-23)14-7-6-13(18)12-15(14)17(19,20)21;;/h6-7,12,16,22H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyDQZSUMYLDMFLIG-SQKCAUCHSA-N
MW421.76 g/mol
LogP5.73
Rot. Bonds6

About 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride

1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (PubChem CID 171309256) has the molecular formula C17H26Cl3F3N2 and a molecular weight of 421.76 g/mol. Its IUPAC name is 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
PubChem CID171309256
Molecular FormulaC17H26Cl3F3N2
Molecular Weight421.76 g/mol
Exact Mass420.11
IUPAC Name1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24ClF3N2.2ClH/c1-2-3-4-5-16(23-10-8-22-9-11-23)14-7-6-13(18)12-15(14)17(19,20)21;;/h6-7,12,16,22H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyDQZSUMYLDMFLIG-SQKCAUCHSA-N
XLogP5.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.76
LogP ≤ 55.73
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-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171165361
1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174500
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174499
1-[(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171171020
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171181979
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171165648
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171307950
1-[(1S)-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309199
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (CID 171309256) is 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The InChIKey is DQZSUMYLDMFLIG-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H24ClF3N2.2ClH/c1-2-3-4-5-16(23-10-8-22-9-11-23)14-7-6-13(18)12-15(14)17(19,20)21;;/h6-7,12,16,22H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride has a molecular weight of 421.76 g/mol, XLogP of 5.73, 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-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).