1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride

C15H23Cl2F3N2O — CID 171303090

IUPAC1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1C.Cl.Cl
InChIInChI=1S/C15H21F3N2O.2ClH/c1-11-9-12(3-4-14(11)21-2)13(10-15(16,17)18)20-7-5-19-6-8-20;;/h3-4,9,13,19H,5-8,10H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyPSBAFDUBFCOVDG-GXKRWWSZSA-N
MW375.26 g/mol
LogP3.75
Rot. Bonds4

About 1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride

1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride (PubChem CID 171303090) has the molecular formula C15H23Cl2F3N2O and a molecular weight of 375.26 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
PubChem CID171303090
Molecular FormulaC15H23Cl2F3N2O
Molecular Weight375.26 g/mol
Exact Mass374.11
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1C.Cl.Cl
InChIInChI=1S/C15H21F3N2O.2ClH/c1-11-9-12(3-4-14(11)21-2)13(10-15(16,17)18)20-7-5-19-6-8-20;;/h3-4,9,13,19H,5-8,10H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyPSBAFDUBFCOVDG-GXKRWWSZSA-N
XLogP3.75
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine
CID 171172681
1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine
CID 171167255
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303982
1-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
CID 171282575
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)ethyl]piperazine;hydrochloride
CID 171177750
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171172220
1-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]piperazine
CID 28798806
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171295223
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163473
1-[(1R)-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171168839
1-[(1R)-1-(3,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172047

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride (CID 171303090) is 1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride is COc1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1C.Cl.Cl.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride?
The InChIKey is PSBAFDUBFCOVDG-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H21F3N2O.2ClH/c1-11-9-12(3-4-14(11)21-2)13(10-15(16,17)18)20-7-5-19-6-8-20;;/h3-4,9,13,19H,5-8,10H2,1-2H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride?
1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride has a molecular weight of 375.26 g/mol, XLogP of 3.75, 4 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-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).