1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C15H22BrCl2F3N2O — CID 171303651

IUPAC1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCOc1ccc(Br)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C15H20BrF3N2O.2ClH/c1-22-11-2-3-13(16)12(10-11)14(4-5-15(17,18)19)21-8-6-20-7-9-21;;/h2-3,10,14,20H,4-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyNKCPCPUIQNBANW-FMOMHUKBSA-N
MW454.16 g/mol
LogP4.59
Rot. Bonds5

About 1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171303651) has the molecular formula C15H22BrCl2F3N2O and a molecular weight of 454.16 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171303651
Molecular FormulaC15H22BrCl2F3N2O
Molecular Weight454.16 g/mol
Exact Mass452.02
IUPAC Name1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCOc1ccc(Br)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C15H20BrF3N2O.2ClH/c1-22-11-2-3-13(16)12(10-11)14(4-5-15(17,18)19)21-8-6-20-7-9-21;;/h2-3,10,14,20H,4-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyNKCPCPUIQNBANW-FMOMHUKBSA-N
XLogP4.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.16
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(2-bromo-5-methoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171169936
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310148
1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303391
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322
(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183036
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162712
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine
CID 171277514
1-[(1S)-4,4,4-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171165681
(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306796
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179469
4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171163907

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171303651) is 1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is COc1ccc(Br)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is NKCPCPUIQNBANW-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H20BrF3N2O.2ClH/c1-22-11-2-3-13(16)12(10-11)14(4-5-15(17,18)19)21-8-6-20-7-9-21;;/h2-3,10,14,20H,4-9H2,1H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 454.16 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).