2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride

C13H18BrCl2F3N2O — CID 171303524

IUPAC2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)cccc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H16BrF3N2O.2ClH/c14-10-3-1-2-9(12(10)20)11(8-13(15,16)17)19-6-4-18-5-7-19;;/h1-3,11,18,20H,4-8H2;2*1H/t11-;;/m1../s1
InChIKeyCJKFTKHIQNDSQG-NVJADKKVSA-N
MW426.10 g/mol
LogP3.90
Rot. Bonds3

About 2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride

2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride (PubChem CID 171303524) has the molecular formula C13H18BrCl2F3N2O and a molecular weight of 426.10 g/mol. Its IUPAC name is 2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
PubChem CID171303524
Molecular FormulaC13H18BrCl2F3N2O
Molecular Weight426.10 g/mol
Exact Mass423.99
IUPAC Name2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)cccc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H16BrF3N2O.2ClH/c14-10-3-1-2-9(12(10)20)11(8-13(15,16)17)19-6-4-18-5-7-19;;/h1-3,11,18,20H,4-8H2;2*1H/t11-;;/m1../s1
InChIKeyCJKFTKHIQNDSQG-NVJADKKVSA-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

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171163741
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302352
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171162790
2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181780
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302620
1-[(1R)-1-(2,3-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303614
1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride
CID 171172578
1-[(1R)-1-(2,3-dimethylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169153
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171169211

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride (CID 171303524) is 2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride is Cl.Cl.Oc1c(Br)cccc1[C@@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The InChIKey is CJKFTKHIQNDSQG-NVJADKKVSA-N. The full InChI is InChI=1S/C13H16BrF3N2O.2ClH/c14-10-3-1-2-9(12(10)20)11(8-13(15,16)17)19-6-4-18-5-7-19;;/h1-3,11,18,20H,4-8H2;2*1H/t11-;;/m1../s1.
What are the key properties of 2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
2-bromo-6-[(1R)-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 2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride is sourced from PubChem (CID 171303524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).