1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride

C17H26Cl2F4N2O — CID 171279665

IUPAC1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1ccc(OC(F)(F)C(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24F4N2O.2ClH/c1-16(2,3)14(23-10-8-22-9-11-23)12-4-6-13(7-5-12)24-17(20,21)15(18)19;;/h4-7,14-15,22H,8-11H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyWNVDFXPCEJGCDJ-FMOMHUKBSA-N
MW421.31 g/mol
LogP4.76
Rot. Bonds5

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

1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride (PubChem CID 171279665) has the molecular formula C17H26Cl2F4N2O and a molecular weight of 421.31 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
PubChem CID171279665
Molecular FormulaC17H26Cl2F4N2O
Molecular Weight421.31 g/mol
Exact Mass420.14
IUPAC Name1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1ccc(OC(F)(F)C(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24F4N2O.2ClH/c1-16(2,3)14(23-10-8-22-9-11-23)12-4-6-13(7-5-12)24-17(20,21)15(18)19;;/h4-7,14-15,22H,8-11H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyWNVDFXPCEJGCDJ-FMOMHUKBSA-N
XLogP4.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-[4-(difluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171278260
1-[(1S)-2,2,2-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]piperazine;dihydrochloride
CID 171295848
1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279645
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-[(1R)-1-(4-ethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171287107
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171185
1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165894
1-[(1R)-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]piperazine
CID 171304664
1-[(R)-cyclopentyl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171292277
(3R)-3-piperazin-1-yl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171173823
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171171241

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride (CID 171279665) is 1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride is CC(C)(C)[C@@H](c1ccc(OC(F)(F)C(F)F)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
The InChIKey is WNVDFXPCEJGCDJ-FMOMHUKBSA-N. The full InChI is InChI=1S/C17H24F4N2O.2ClH/c1-16(2,3)14(23-10-8-22-9-11-23)12-4-6-13(7-5-12)24-17(20,21)15(18)19;;/h4-7,14-15,22H,8-11H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride has a molecular weight of 421.31 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).