2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol

C12H15Br3N2O2 — CID 171183281

IUPAC2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
SMILESOC[C@H](c1c(Br)cc(Br)c(O)c1Br)N1CCNCC1
InChIInChI=1S/C12H15Br3N2O2/c13-7-5-8(14)12(19)11(15)10(7)9(6-18)17-3-1-16-2-4-17/h5,9,16,18-19H,1-4,6H2/t9-/m1/s1
InChIKeyPDYZMMXXKJLDGH-SECBINFHSA-N
MW458.98 g/mol
LogP2.62
Rot. Bonds3

About 2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol

2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol (PubChem CID 171183281) has the molecular formula C12H15Br3N2O2 and a molecular weight of 458.98 g/mol. Its IUPAC name is 2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
PubChem CID171183281
Molecular FormulaC12H15Br3N2O2
Molecular Weight458.98 g/mol
Exact Mass455.87
IUPAC Name2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
SMILESOC[C@H](c1c(Br)cc(Br)c(O)c1Br)N1CCNCC1
InChIInChI=1S/C12H15Br3N2O2/c13-7-5-8(14)12(19)11(15)10(7)9(6-18)17-3-1-16-2-4-17/h5,9,16,18-19H,1-4,6H2/t9-/m1/s1
InChIKeyPDYZMMXXKJLDGH-SECBINFHSA-N
XLogP2.62
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173303
2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309768
2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171182896
2,4,6-tribromo-3-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171296846
2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304941
(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173708
(2S)-2-(3,5-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183163
(2S)-2-(3,4-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183258
2-(4,5-dibromothiophen-2-yl)-2-piperazin-1-ylethanol
CID 102843442
2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171286553
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol
CID 171183397

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol (CID 171183281) is 2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol is OC[C@H](c1c(Br)cc(Br)c(O)c1Br)N1CCNCC1.
What is the InChIKey of 2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol?
The InChIKey is PDYZMMXXKJLDGH-SECBINFHSA-N. The full InChI is InChI=1S/C12H15Br3N2O2/c13-7-5-8(14)12(19)11(15)10(7)9(6-18)17-3-1-16-2-4-17/h5,9,16,18-19H,1-4,6H2/t9-/m1/s1.
What are the key properties of 2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol?
2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol has a molecular weight of 458.98 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171183281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).