1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

C16H23BrClF3N2O2 — CID 171162712

IUPAC1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCOc1cc(Br)c([C@H](CCC(F)(F)F)N2CCNCC2)cc1OC.Cl
InChIInChI=1S/C16H22BrF3N2O2.ClH/c1-23-14-9-11(12(17)10-15(14)24-2)13(3-4-16(18,19)20)22-7-5-21-6-8-22;/h9-10,13,21H,3-8H2,1-2H3;1H/t13-;/m0./s1
InChIKeyDPECNPVAUSLAAR-ZOWNYOTGSA-N
MW447.72 g/mol
LogP4.18
Rot. Bonds6

About 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (PubChem CID 171162712) has the molecular formula C16H23BrClF3N2O2 and a molecular weight of 447.72 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
PubChem CID171162712
Molecular FormulaC16H23BrClF3N2O2
Molecular Weight447.72 g/mol
Exact Mass446.06
IUPAC Name1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCOc1cc(Br)c([C@H](CCC(F)(F)F)N2CCNCC2)cc1OC.Cl
InChIInChI=1S/C16H22BrF3N2O2.ClH/c1-23-14-9-11(12(17)10-15(14)24-2)13(3-4-16(18,19)20)22-7-5-21-6-8-22;/h9-10,13,21H,3-8H2,1-2H3;1H/t13-;/m0./s1
InChIKeyDPECNPVAUSLAAR-ZOWNYOTGSA-N
XLogP4.18
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.72
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162718
1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine
CID 171172693
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303651
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178365
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171172565
1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303391
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
(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306532
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189768
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (CID 171162712) is 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is COc1cc(Br)c([C@H](CCC(F)(F)F)N2CCNCC2)cc1OC.Cl.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The InChIKey is DPECNPVAUSLAAR-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H22BrF3N2O2.ClH/c1-23-14-9-11(12(17)10-15(14)24-2)13(3-4-16(18,19)20)22-7-5-21-6-8-22;/h9-10,13,21H,3-8H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride has a molecular weight of 447.72 g/mol, XLogP of 4.18, 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-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is sourced from PubChem (CID 171162712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).