4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride

C13H18BrCl2F3N2O — CID 171302620

IUPAC4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H16BrF3N2O.2ClH/c14-11-2-1-9(20)7-10(11)12(8-13(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,12,18,20H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyZTGDLBHRAVONDK-LTCKWSDVSA-N
MW426.10 g/mol
LogP3.90
Rot. Bonds3

About 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride

4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride (PubChem CID 171302620) has the molecular formula C13H18BrCl2F3N2O and a molecular weight of 426.10 g/mol. Its IUPAC name is 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
PubChem CID171302620
Molecular FormulaC13H18BrCl2F3N2O
Molecular Weight426.10 g/mol
Exact Mass423.99
IUPAC Name4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H16BrF3N2O.2ClH/c14-11-2-1-9(20)7-10(11)12(8-13(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,12,18,20H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyZTGDLBHRAVONDK-LTCKWSDVSA-N
XLogP3.90
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.10
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171163907
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171169211
1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171163773
4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171179142
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171289197
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989
2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303524
2-bromo-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171163741
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571
4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171309008
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The IUPAC name of 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride (CID 171302620) is 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The canonical SMILES for 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride is Cl.Cl.Oc1ccc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The InChIKey is ZTGDLBHRAVONDK-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H16BrF3N2O.2ClH/c14-11-2-1-9(20)7-10(11)12(8-13(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,12,18,20H,3-6,8H2;2*1H/t12-;;/m0../s1.
What are the key properties of 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride has a molecular weight of 426.10 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride is sourced from PubChem (CID 171302620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).