1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride

C15H18ClF7N2O — CID 171165894

IUPAC1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
SMILESCl.FC(F)C(F)(F)Oc1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C15H17F7N2O.ClH/c16-13(17)15(21,22)25-11-3-1-10(2-4-11)12(9-14(18,19)20)24-7-5-23-6-8-24;/h1-4,12-13,23H,5-9H2;1H/t12-;/m0./s1
InChIKeyWQWBYMGHDFXCOA-YDALLXLXSA-N
MW410.76 g/mol
LogP4.24
Rot. Bonds6

About 1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride

1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride (PubChem CID 171165894) has the molecular formula C15H18ClF7N2O and a molecular weight of 410.76 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
PubChem CID171165894
Molecular FormulaC15H18ClF7N2O
Molecular Weight410.76 g/mol
Exact Mass410.10
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
SMILESCl.FC(F)C(F)(F)Oc1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C15H17F7N2O.ClH/c16-13(17)15(21,22)25-11-3-1-10(2-4-11)12(9-14(18,19)20)24-7-5-23-6-8-24;/h1-4,12-13,23H,5-9H2;1H/t12-;/m0./s1
InChIKeyWQWBYMGHDFXCOA-YDALLXLXSA-N
XLogP4.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.76
LogP ≤ 54.24
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-[(1R)-2-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]piperazine;hydrochloride
CID 171182597
1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279645
1-[(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]piperazine
CID 171167509
1-[(1R)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]piperazine;hydrochloride
CID 171171217
(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
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
CID 171303530
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine
CID 171171240
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279665
N-[4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenyl]acetamide;dihydrochloride
CID 171303739

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride (CID 171165894) is 1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride is Cl.FC(F)C(F)(F)Oc1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride?
The InChIKey is WQWBYMGHDFXCOA-YDALLXLXSA-N. The full InChI is InChI=1S/C15H17F7N2O.ClH/c16-13(17)15(21,22)25-11-3-1-10(2-4-11)12(9-14(18,19)20)24-7-5-23-6-8-24;/h1-4,12-13,23H,5-9H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride?
1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride has a molecular weight of 410.76 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride is sourced from PubChem (CID 171165894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).