1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride

C15H21BrClF3N2O2 — CID 171162718

IUPAC1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCOc1cc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)cc1OC.Cl
InChIInChI=1S/C15H20BrF3N2O2.ClH/c1-22-13-7-10(11(16)8-14(13)23-2)12(9-15(17,18)19)21-5-3-20-4-6-21;/h7-8,12,20H,3-6,9H2,1-2H3;1H/t12-;/m0./s1
InChIKeyUKAGODUZMRQWFD-YDALLXLXSA-N
MW433.70 g/mol
LogP3.79
Rot. Bonds5

About 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride (PubChem CID 171162718) has the molecular formula C15H21BrClF3N2O2 and a molecular weight of 433.70 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
PubChem CID171162718
Molecular FormulaC15H21BrClF3N2O2
Molecular Weight433.70 g/mol
Exact Mass432.04
IUPAC Name1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCOc1cc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)cc1OC.Cl
InChIInChI=1S/C15H20BrF3N2O2.ClH/c1-22-13-7-10(11(16)8-14(13)23-2)12(9-15(17,18)19)21-5-3-20-4-6-21;/h7-8,12,20H,3-6,9H2,1-2H3;1H/t12-;/m0./s1
InChIKeyUKAGODUZMRQWFD-YDALLXLXSA-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 ≤ 500433.70
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162712
1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine
CID 171163041
1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine
CID 171167387
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163473
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178365
(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306532
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171169211
1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171285692
1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171168021
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303982
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302620
1-[(1R)-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171168839

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride (CID 171162718) is 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride is COc1cc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)cc1OC.Cl.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The InChIKey is UKAGODUZMRQWFD-YDALLXLXSA-N. The full InChI is InChI=1S/C15H20BrF3N2O2.ClH/c1-22-13-7-10(11(16)8-14(13)23-2)12(9-15(17,18)19)21-5-3-20-4-6-21;/h7-8,12,20H,3-6,9H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride has a molecular weight of 433.70 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-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171162718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).