4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride

C13H17BrClF3N2O2 — CID 171181082

IUPAC4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCOc1cc(Br)cc([C@@H](N2CCNCC2)C(F)(F)F)c1O.Cl
InChIInChI=1S/C13H16BrF3N2O2.ClH/c1-21-10-7-8(14)6-9(11(10)20)12(13(15,16)17)19-4-2-18-3-5-19;/h6-7,12,18,20H,2-5H2,1H3;1H/t12-;/m1./s1
InChIKeyZDOTZIDBROEZHL-UTONKHPSSA-N
MW405.64 g/mol
LogP3.09
Rot. Bonds3

About 4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride

4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (PubChem CID 171181082) has the molecular formula C13H17BrClF3N2O2 and a molecular weight of 405.64 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
PubChem CID171181082
Molecular FormulaC13H17BrClF3N2O2
Molecular Weight405.64 g/mol
Exact Mass404.01
IUPAC Name4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCOc1cc(Br)cc([C@@H](N2CCNCC2)C(F)(F)F)c1O.Cl
InChIInChI=1S/C13H16BrF3N2O2.ClH/c1-21-10-7-8(14)6-9(11(10)20)12(13(15,16)17)19-4-2-18-3-5-19;/h6-7,12,18,20H,2-5H2,1H3;1H/t12-;/m1./s1
InChIKeyZDOTZIDBROEZHL-UTONKHPSSA-N
XLogP3.09
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.64
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171302201
2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171178252
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178852
1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176088
4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171172565
4-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171300320
4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
CID 171282056
4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride
CID 171167280
2,6-dimethoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171175188
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
4-bromo-2-methoxy-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171294673
(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306332

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The IUPAC name of 4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (CID 171181082) is 4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.
What is the SMILES notation for 4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The canonical SMILES for 4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is COc1cc(Br)cc([C@@H](N2CCNCC2)C(F)(F)F)c1O.Cl.
What is the InChIKey of 4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The InChIKey is ZDOTZIDBROEZHL-UTONKHPSSA-N. The full InChI is InChI=1S/C13H16BrF3N2O2.ClH/c1-21-10-7-8(14)6-9(11(10)20)12(13(15,16)17)19-4-2-18-3-5-19;/h6-7,12,18,20H,2-5H2,1H3;1H/t12-;/m1./s1.
What are the key properties of 4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride has a molecular weight of 405.64 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is sourced from PubChem (CID 171181082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).