2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

C13H16Br2ClF3N2O — CID 171167989

IUPAC2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1c(Br)cc(Br)cc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15Br2F3N2O.ClH/c14-8-5-9(12(21)10(15)6-8)11(7-13(16,17)18)20-3-1-19-2-4-20;/h5-6,11,19,21H,1-4,7H2;1H/t11-;/m1./s1
InChIKeyAHUQUAAUCBILJN-RFVHGSKJSA-N
MW468.54 g/mol
LogP4.24
Rot. Bonds3

About 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171167989) has the molecular formula C13H16Br2ClF3N2O and a molecular weight of 468.54 g/mol. Its IUPAC name is 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171167989
Molecular FormulaC13H16Br2ClF3N2O
Molecular Weight468.54 g/mol
Exact Mass465.93
IUPAC Name2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1c(Br)cc(Br)cc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15Br2F3N2O.ClH/c14-8-5-9(12(21)10(15)6-8)11(7-13(16,17)18)20-3-1-19-2-4-20;/h5-6,11,19,21H,1-4,7H2;1H/t11-;/m1./s1
InChIKeyAHUQUAAUCBILJN-RFVHGSKJSA-N
XLogP4.24
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.24
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

2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171303349
2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171178252
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
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302620
2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173303
2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171272167
1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
1-[(1R)-1-(5-bromo-2-chlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303608
4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171172752

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171167989) is 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is Cl.Oc1c(Br)cc(Br)cc1[C@@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is AHUQUAAUCBILJN-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H15Br2F3N2O.ClH/c14-8-5-9(12(21)10(15)6-8)11(7-13(16,17)18)20-3-1-19-2-4-20;/h5-6,11,19,21H,1-4,7H2;1H/t11-;/m1./s1.
What are the key properties of 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 468.54 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171167989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).