1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride

C14H21Cl2F3N2O2 — CID 171279670

IUPAC1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1[C@H](C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19F3N2O2.2ClH/c1-10(19-7-5-18-6-8-19)12-9-11(21-14(15,16)17)3-4-13(12)20-2;;/h3-4,9-10,18H,5-8H2,1-2H3;2*1H/t10-;;/m0../s1
InChIKeyIAPRNBIWEKJWFW-XRIOVQLTSA-N
MW377.23 g/mol
LogP3.40
Rot. Bonds4

About 1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride

1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride (PubChem CID 171279670) has the molecular formula C14H21Cl2F3N2O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is 1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
PubChem CID171279670
Molecular FormulaC14H21Cl2F3N2O2
Molecular Weight377.23 g/mol
Exact Mass376.09
IUPAC Name1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1[C@H](C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19F3N2O2.2ClH/c1-10(19-7-5-18-6-8-19)12-9-11(21-14(15,16)17)3-4-13(12)20-2;;/h3-4,9-10,18H,5-8H2,1-2H3;2*1H/t10-;;/m0../s1
InChIKeyIAPRNBIWEKJWFW-XRIOVQLTSA-N
XLogP3.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171274106
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171286734
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171225
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305433
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304667
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171327
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171171231
(3R)-2,2-difluoro-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180267
1-[(R)-cyclohexyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171171221
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride
CID 171170877
(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306932
1-[1-(2,5-dimethoxyphenyl)ethyl]-1,4-diazepane
CID 3724554

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride (CID 171279670) is 1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride is COc1ccc(OC(F)(F)F)cc1[C@H](C)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride?
The InChIKey is IAPRNBIWEKJWFW-XRIOVQLTSA-N. The full InChI is InChI=1S/C14H19F3N2O2.2ClH/c1-10(19-7-5-18-6-8-19)12-9-11(21-14(15,16)17)3-4-13(12)20-2;;/h3-4,9-10,18H,5-8H2,1-2H3;2*1H/t10-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride?
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride has a molecular weight of 377.23 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).