1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride

C18H27ClF4N2O — CID 171171241

IUPAC1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride
SMILESCCCCC[C@H](c1ccc(OC(F)(F)C(F)F)cc1)N1CCNCC1.Cl
InChIInChI=1S/C18H26F4N2O.ClH/c1-2-3-4-5-16(24-12-10-23-11-13-24)14-6-8-15(9-7-14)25-18(21,22)17(19)20;/h6-9,16-17,23H,2-5,10-13H2,1H3;1H/t16-;/m1./s1
InChIKeyNQDJABPOKSTNOV-PKLMIRHRSA-N
MW398.87 g/mol
LogP4.87
Rot. Bonds9

About 1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride

1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride (PubChem CID 171171241) has the molecular formula C18H27ClF4N2O and a molecular weight of 398.87 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride
PubChem CID171171241
Molecular FormulaC18H27ClF4N2O
Molecular Weight398.87 g/mol
Exact Mass398.17
IUPAC Name1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride
SMILESCCCCC[C@H](c1ccc(OC(F)(F)C(F)F)cc1)N1CCNCC1.Cl
InChIInChI=1S/C18H26F4N2O.ClH/c1-2-3-4-5-16(24-12-10-23-11-13-24)14-6-8-15(9-7-14)25-18(21,22)17(19)20;/h6-9,16-17,23H,2-5,10-13H2,1H3;1H/t16-;/m1./s1
InChIKeyNQDJABPOKSTNOV-PKLMIRHRSA-N
XLogP4.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine
CID 171171240
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride
CID 171309260
1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279645
(3R)-3-piperazin-1-yl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171173823
1-[(1R)-2-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]piperazine;hydrochloride
CID 171182597
1-[(1R)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]piperazine;hydrochloride
CID 171171217
1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308640
1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165894
1-[(1R)-1-(4-ethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171307483
1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171168374
1-[(1S)-1-[4-(difluoromethoxy)phenyl]pentyl]piperazine
CID 171165002
1-[(1R)-1-(4-phenoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308008

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride (CID 171171241) is 1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride is CCCCC[C@H](c1ccc(OC(F)(F)C(F)F)cc1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride?
The InChIKey is NQDJABPOKSTNOV-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H26F4N2O.ClH/c1-2-3-4-5-16(24-12-10-23-11-13-24)14-6-8-15(9-7-14)25-18(21,22)17(19)20;/h6-9,16-17,23H,2-5,10-13H2,1H3;1H/t16-;/m1./s1.
What are the key properties of 1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride?
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride has a molecular weight of 398.87 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride is sourced from PubChem (CID 171171241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).