1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride

C15H23Cl2F3N2O2 — CID 171284340

IUPAC1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1ccc(OC(F)(F)F)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21F3N2O2.2ClH/c1-3-13(20-8-6-19-7-9-20)12-5-4-11(10-14(12)21-2)22-15(16,17)18;;/h4-5,10,13,19H,3,6-9H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyYPFSRFQENBDPNL-GXKRWWSZSA-N
MW391.26 g/mol
LogP3.79
Rot. Bonds5

About 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride

1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride (PubChem CID 171284340) has the molecular formula C15H23Cl2F3N2O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
PubChem CID171284340
Molecular FormulaC15H23Cl2F3N2O2
Molecular Weight391.26 g/mol
Exact Mass390.11
IUPAC Name1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1ccc(OC(F)(F)F)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21F3N2O2.2ClH/c1-3-13(20-8-6-19-7-9-20)12-5-4-11(10-14(12)21-2)22-15(16,17)18;;/h4-5,10,13,19H,3,6-9H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyYPFSRFQENBDPNL-GXKRWWSZSA-N
XLogP3.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171284357
1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171168021
1-[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304949
1-[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine
CID 171173304
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine
CID 171168030
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171171231
1-[(1R)-1-(2,4-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274756
1-[(1R)-1-(4-fluoro-2-methoxyphenyl)propyl]piperazine
CID 171170122
1-[(1S)-1-(4-fluoro-2-methoxyphenyl)propyl]piperazine
CID 171164771
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305433
1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296970

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride (CID 171284340) is 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride is CC[C@@H](c1ccc(OC(F)(F)F)cc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride?
The InChIKey is YPFSRFQENBDPNL-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H21F3N2O2.2ClH/c1-3-13(20-8-6-19-7-9-20)12-5-4-11(10-14(12)21-2)22-15(16,17)18;;/h4-5,10,13,19H,3,6-9H2,1-2H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride?
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride has a molecular weight of 391.26 g/mol, XLogP of 3.79, 5 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-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).