2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride

C13H20BrCl2FN2O2 — CID 171278511

IUPAC2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
SMILESCOc1cc([C@H](CF)N2CCNCC2)cc(Br)c1O.Cl.Cl
InChIInChI=1S/C13H18BrFN2O2.2ClH/c1-19-12-7-9(6-10(14)13(12)18)11(8-15)17-4-2-16-3-5-17;;/h6-7,11,16,18H,2-5,8H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyYDKPTDIBKHDEJY-IDMXKUIJSA-N
MW406.12 g/mol
LogP2.92
Rot. Bonds4

About 2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride

2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride (PubChem CID 171278511) has the molecular formula C13H20BrCl2FN2O2 and a molecular weight of 406.12 g/mol. Its IUPAC name is 2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
PubChem CID171278511
Molecular FormulaC13H20BrCl2FN2O2
Molecular Weight406.12 g/mol
Exact Mass404.01
IUPAC Name2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
SMILESCOc1cc([C@H](CF)N2CCNCC2)cc(Br)c1O.Cl.Cl
InChIInChI=1S/C13H18BrFN2O2.2ClH/c1-19-12-7-9(6-10(14)13(12)18)11(8-15)17-4-2-16-3-5-17;;/h6-7,11,16,18H,2-5,8H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyYDKPTDIBKHDEJY-IDMXKUIJSA-N
XLogP2.92
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.12
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
2-bromo-6-methoxy-4-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171278504
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171286553
2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171291164
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181783
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride
CID 171182151
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
2,3-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296298
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171286402

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride?
The IUPAC name of 2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride (CID 171278511) is 2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride.
What is the SMILES notation for 2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride?
The canonical SMILES for 2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride is COc1cc([C@H](CF)N2CCNCC2)cc(Br)c1O.Cl.Cl.
What is the InChIKey of 2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride?
The InChIKey is YDKPTDIBKHDEJY-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H18BrFN2O2.2ClH/c1-19-12-7-9(6-10(14)13(12)18)11(8-15)17-4-2-16-3-5-17;;/h6-7,11,16,18H,2-5,8H2,1H3;2*1H/t11-;;/m0../s1.
What are the key properties of 2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride?
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride has a molecular weight of 406.12 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride is sourced from PubChem (CID 171278511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).