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

C12H14Br2ClF3N2O — CID 171178252

IUPAC2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCl.Oc1c(Br)cc(Br)cc1[C@@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H13Br2F3N2O.ClH/c13-7-5-8(10(20)9(14)6-7)11(12(15,16)17)19-3-1-18-2-4-19;/h5-6,11,18,20H,1-4H2;1H/t11-;/m1./s1
InChIKeyODPACURYAABBDQ-RFVHGSKJSA-N
MW454.51 g/mol
LogP3.85
Rot. Bonds2

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

2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (PubChem CID 171178252) has the molecular formula C12H14Br2ClF3N2O and a molecular weight of 454.51 g/mol. Its IUPAC name is 2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
PubChem CID171178252
Molecular FormulaC12H14Br2ClF3N2O
Molecular Weight454.51 g/mol
Exact Mass451.91
IUPAC Name2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCl.Oc1c(Br)cc(Br)cc1[C@@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H13Br2F3N2O.ClH/c13-7-5-8(10(20)9(14)6-7)11(12(15,16)17)19-3-1-18-2-4-19;/h5-6,11,18,20H,1-4H2;1H/t11-;/m1./s1
InChIKeyODPACURYAABBDQ-RFVHGSKJSA-N
XLogP3.85
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.85
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-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300601
4-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171300320
2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171300600
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978
3-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171299840
2,4-dichloro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171174905
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179269
2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171298149
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285064

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The IUPAC name of 2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (CID 171178252) is 2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.
What is the SMILES notation for 2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The canonical SMILES for 2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is Cl.Oc1c(Br)cc(Br)cc1[C@@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The InChIKey is ODPACURYAABBDQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H13Br2F3N2O.ClH/c13-7-5-8(10(20)9(14)6-7)11(12(15,16)17)19-3-1-18-2-4-19;/h5-6,11,18,20H,1-4H2;1H/t11-;/m1./s1.
What are the key properties of 2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride has a molecular weight of 454.51 g/mol, XLogP of 3.85, 2 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)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is sourced from PubChem (CID 171178252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).