1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

C21H27Cl2F3N2O2 — CID 171280598

IUPAC1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCCOc1cc([C@@H](N2CCNCC2)C(F)(F)F)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C21H25F3N2O2.2ClH/c1-2-27-19-14-17(20(21(22,23)24)26-12-10-25-11-13-26)8-9-18(19)28-15-16-6-4-3-5-7-16;;/h3-9,14,20,25H,2,10-13,15H2,1H3;2*1H/t20-;;/m1../s1
InChIKeyKNTFFZLLXMGIST-FAVHNTAZSA-N
MW467.36 g/mol
LogP5.02
Rot. Bonds7

About 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171280598) has the molecular formula C21H27Cl2F3N2O2 and a molecular weight of 467.36 g/mol. Its IUPAC name is 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171280598
Molecular FormulaC21H27Cl2F3N2O2
Molecular Weight467.36 g/mol
Exact Mass466.14
IUPAC Name1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCCOc1cc([C@@H](N2CCNCC2)C(F)(F)F)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C21H25F3N2O2.2ClH/c1-2-27-19-14-17(20(21(22,23)24)26-12-10-25-11-13-26)8-9-18(19)28-15-16-6-4-3-5-7-16;;/h3-9,14,20,25H,2,10-13,15H2,1H3;2*1H/t20-;;/m1../s1
InChIKeyKNTFFZLLXMGIST-FAVHNTAZSA-N
XLogP5.02
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.36
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-2,2,2-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine
CID 171181228
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172152
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171280600
1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305499
1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171293730
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4213882
1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171280609
(3R)-3-(3-ethoxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189208
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4-methylpentyl]piperazine
CID 171311115
(3S)-3-(3-ethoxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189657
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171243156
1-[(3-chlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3580291

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171280598) is 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is CCOc1cc([C@@H](N2CCNCC2)C(F)(F)F)ccc1OCc1ccccc1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is KNTFFZLLXMGIST-FAVHNTAZSA-N. The full InChI is InChI=1S/C21H25F3N2O2.2ClH/c1-2-27-19-14-17(20(21(22,23)24)26-12-10-25-11-13-26)8-9-18(19)28-15-16-6-4-3-5-7-16;;/h3-9,14,20,25H,2,10-13,15H2,1H3;2*1H/t20-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 467.36 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).