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

C13H15Br3ClF3N2O — CID 171173303

IUPAC2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1c(Br)cc(Br)c([C@@H](CC(F)(F)F)N2CCNCC2)c1Br
InChIInChI=1S/C13H14Br3F3N2O.ClH/c14-7-5-8(15)12(22)11(16)10(7)9(6-13(17,18)19)21-3-1-20-2-4-21;/h5,9,20,22H,1-4,6H2;1H/t9-;/m1./s1
InChIKeyDCRUXTHHSJJEKL-SBSPUUFOSA-N
MW547.44 g/mol
LogP5.00
Rot. Bonds3

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

2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171173303) has the molecular formula C13H15Br3ClF3N2O and a molecular weight of 547.44 g/mol. Its IUPAC name is 2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171173303
Molecular FormulaC13H15Br3ClF3N2O
Molecular Weight547.44 g/mol
Exact Mass543.84
IUPAC Name2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1c(Br)cc(Br)c([C@@H](CC(F)(F)F)N2CCNCC2)c1Br
InChIInChI=1S/C13H14Br3F3N2O.ClH/c14-7-5-8(15)12(22)11(16)10(7)9(6-13(17,18)19)21-3-1-20-2-4-21;/h5,9,20,22H,1-4,6H2;1H/t9-;/m1./s1
InChIKeyDCRUXTHHSJJEKL-SBSPUUFOSA-N
XLogP5.00
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
CID 171183281
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989
2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309768
2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171303236
1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172311
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
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)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302620
2,4,6-tribromo-3-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171296846
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride
CID 171167302
1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171173303) is 2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is Cl.Oc1c(Br)cc(Br)c([C@@H](CC(F)(F)F)N2CCNCC2)c1Br.
What is the InChIKey of 2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is DCRUXTHHSJJEKL-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H14Br3F3N2O.ClH/c14-7-5-8(15)12(22)11(16)10(7)9(6-13(17,18)19)21-3-1-20-2-4-21;/h5,9,20,22H,1-4,6H2;1H/t9-;/m1./s1.
What are the key properties of 2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 547.44 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171173303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).