1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride

C15H19Cl2F7N2O — CID 171303826

IUPAC1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)C(F)(F)Oc1ccccc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H17F7N2O.2ClH/c16-13(17)15(21,22)25-12-4-2-1-3-10(12)11(9-14(18,19)20)24-7-5-23-6-8-24;;/h1-4,11,13,23H,5-9H2;2*1H/t11-;;/m1../s1
InChIKeyQCMJRZPEMXGTGO-NVJADKKVSA-N
MW447.22 g/mol
LogP4.67
Rot. Bonds6

About 1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride

1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride (PubChem CID 171303826) has the molecular formula C15H19Cl2F7N2O and a molecular weight of 447.22 g/mol. Its IUPAC name is 1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
PubChem CID171303826
Molecular FormulaC15H19Cl2F7N2O
Molecular Weight447.22 g/mol
Exact Mass446.08
IUPAC Name1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)C(F)(F)Oc1ccccc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H17F7N2O.2ClH/c16-13(17)15(21,22)25-12-4-2-1-3-10(12)11(9-14(18,19)20)24-7-5-23-6-8-24;;/h1-4,11,13,23H,5-9H2;2*1H/t11-;;/m1../s1
InChIKeyQCMJRZPEMXGTGO-NVJADKKVSA-N
XLogP4.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.22
LogP ≤ 54.67
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-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165820
1-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172317
(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171174568
1-[(1R)-2-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171292233
1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171310278
1-[(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171171145
1-[(1S)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pent-4-enyl]piperazine
CID 171279614
1-[(1R)-3,3,3-trifluoro-1-(2-phenylmethoxyphenyl)propyl]piperazine
CID 171172743
1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279601
1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171166620
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165894

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride (CID 171303826) is 1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride is Cl.Cl.FC(F)C(F)(F)Oc1ccccc1[C@@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
The InChIKey is QCMJRZPEMXGTGO-NVJADKKVSA-N. The full InChI is InChI=1S/C15H17F7N2O.2ClH/c16-13(17)15(21,22)25-12-4-2-1-3-10(12)11(9-14(18,19)20)24-7-5-23-6-8-24;;/h1-4,11,13,23H,5-9H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride has a molecular weight of 447.22 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).