1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride

C13H17Cl2F5N2O — CID 171290841

IUPAC1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)Oc1cccc([C@H](N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C13H15F5N2O.2ClH/c14-12(15)21-10-3-1-2-9(8-10)11(13(16,17)18)20-6-4-19-5-7-20;;/h1-3,8,11-12,19H,4-7H2;2*1H/t11-;;/m0../s1
InChIKeyZSDYVKYEQKPGDD-IDMXKUIJSA-N
MW383.19 g/mol
LogP3.64
Rot. Bonds4

About 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171290841) has the molecular formula C13H17Cl2F5N2O and a molecular weight of 383.19 g/mol. Its IUPAC name is 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171290841
Molecular FormulaC13H17Cl2F5N2O
Molecular Weight383.19 g/mol
Exact Mass382.06
IUPAC Name1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)Oc1cccc([C@H](N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C13H15F5N2O.2ClH/c14-12(15)21-10-3-1-2-9(8-10)11(13(16,17)18)20-6-4-19-5-7-20;;/h1-3,8,11-12,19H,4-7H2;2*1H/t11-;;/m0../s1
InChIKeyZSDYVKYEQKPGDD-IDMXKUIJSA-N
XLogP3.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171292852
1-[(1R)-1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171179796
1-[(1R)-1-(3-ethoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179653
1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171290844
1-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]piperazine
CID 93464479
1-[(S)-cyclopropyl-[3-(difluoromethoxy)phenyl]methyl]piperazine
CID 171278221
1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181941
1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285937
1-[(S)-cyclopentyl-[3-(difluoromethoxy)phenyl]methyl]piperazine
CID 171165047
1-[(1S)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]piperazine
CID 171177599
1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278228
1-[(S)-[3-(difluoromethoxy)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171176360

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171290841) is 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)Oc1cccc([C@H](N2CCNCC2)C(F)(F)F)c1.
What is the InChIKey of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is ZSDYVKYEQKPGDD-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H15F5N2O.2ClH/c14-12(15)21-10-3-1-2-9(8-10)11(13(16,17)18)20-6-4-19-5-7-20;;/h1-3,8,11-12,19H,4-7H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 383.19 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).