1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C16H25Cl2F3N2O2 — CID 171302479

IUPAC1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCOc1cccc(OC)c1[C@H](CCC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-22-13-4-3-5-14(23-2)15(13)12(6-7-16(17,18)19)21-10-8-20-9-11-21;;/h3-5,12,20H,6-11H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyFUPIPQBVAUHLBP-LTCKWSDVSA-N
MW405.29 g/mol
LogP3.84
Rot. Bonds6

About 1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171302479) has the molecular formula C16H25Cl2F3N2O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171302479
Molecular FormulaC16H25Cl2F3N2O2
Molecular Weight405.29 g/mol
Exact Mass404.12
IUPAC Name1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCOc1cccc(OC)c1[C@H](CCC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-22-13-4-3-5-14(23-2)15(13)12(6-7-16(17,18)19)21-10-8-20-9-11-21;;/h3-5,12,20H,6-11H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyFUPIPQBVAUHLBP-LTCKWSDVSA-N
XLogP3.84
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171166860
3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167936
1-[(1R)-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171168839
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189484
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171167951
1-[(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287474
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171164790
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305894
3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303773
1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303391

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171302479) is 1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is COc1cccc(OC)c1[C@H](CCC(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is FUPIPQBVAUHLBP-LTCKWSDVSA-N. The full InChI is InChI=1S/C16H23F3N2O2.2ClH/c1-22-13-4-3-5-14(23-2)15(13)12(6-7-16(17,18)19)21-10-8-20-9-11-21;;/h3-5,12,20H,6-11H2,1-2H3;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 405.29 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).