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

C17H24ClF3N2 — CID 171165361

IUPAC1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine
SMILESCCCCC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C17H24ClF3N2/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/t16-/m0/s1
InChIKeyMBWFVCAMNBHVQC-INIZCTEOSA-N
MW348.84 g/mol
LogP4.89
Rot. Bonds6

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

1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine (PubChem CID 171165361) has the molecular formula C17H24ClF3N2 and a molecular weight of 348.84 g/mol. Its IUPAC name is 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine
PubChem CID171165361
Molecular FormulaC17H24ClF3N2
Molecular Weight348.84 g/mol
Exact Mass348.16
IUPAC Name1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine
SMILESCCCCC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C17H24ClF3N2/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/t16-/m0/s1
InChIKeyMBWFVCAMNBHVQC-INIZCTEOSA-N
XLogP4.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 54.89
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;dihydrochloride
CID 171309256
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174499
1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804
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
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174500
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
1-[1-(2,4-dichlorophenyl)pentyl]piperazine
CID 5226884
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
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306150
1-[(1S)-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309199

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine?
The IUPAC name of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine (CID 171165361) is 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine is CCCCC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine?
The InChIKey is MBWFVCAMNBHVQC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24ClF3N2/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/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine?
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine has a molecular weight of 348.84 g/mol, XLogP of 4.89, 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 is sourced from PubChem (CID 171165361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).