1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride

C18H28Cl2F4N2O — CID 171310278

IUPAC1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@@H](c1ccccc1OC(F)(F)C(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H26F4N2O.2ClH/c1-13(2)7-8-15(24-11-9-23-10-12-24)14-5-3-4-6-16(14)25-18(21,22)17(19)20;;/h3-6,13,15,17,23H,7-12H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyQLOHJTRJIBUQCC-CKUXDGONSA-N
MW435.33 g/mol
LogP5.15
Rot. Bonds8

About 1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride

1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride (PubChem CID 171310278) has the molecular formula C18H28Cl2F4N2O and a molecular weight of 435.33 g/mol. Its IUPAC name is 1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride
PubChem CID171310278
Molecular FormulaC18H28Cl2F4N2O
Molecular Weight435.33 g/mol
Exact Mass434.15
IUPAC Name1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@@H](c1ccccc1OC(F)(F)C(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H26F4N2O.2ClH/c1-13(2)7-8-15(24-11-9-23-10-12-24)14-5-3-4-6-16(14)25-18(21,22)17(19)20;;/h3-6,13,15,17,23H,7-12H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyQLOHJTRJIBUQCC-CKUXDGONSA-N
XLogP5.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171174568
1-[(1S)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165820
1-[(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171171145
1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171303826
1-[(1S)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pent-4-enyl]piperazine
CID 171279614
1-[(1R)-1-[2-(difluoromethoxy)phenyl]-4-methylpentyl]piperazine
CID 171311153
1-[(1R)-2-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171292233
1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171166620
1-[(1R)-1-(2-ethoxyphenyl)-4-methylpentyl]piperazine
CID 171310795
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1S)-4-methyl-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171310211
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166984

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride (CID 171310278) is 1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride is CC(C)CC[C@@H](c1ccccc1OC(F)(F)C(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride?
The InChIKey is QLOHJTRJIBUQCC-CKUXDGONSA-N. The full InChI is InChI=1S/C18H26F4N2O.2ClH/c1-13(2)7-8-15(24-11-9-23-10-12-24)14-5-3-4-6-16(14)25-18(21,22)17(19)20;;/h3-6,13,15,17,23H,7-12H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride?
1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride has a molecular weight of 435.33 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171310278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).