3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol

C13H18BrFN2O — CID 171297357

IUPAC3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
SMILESCC[C@@H](c1ccc(Br)c(F)c1O)N1CCNCC1
InChIInChI=1S/C13H18BrFN2O/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(14)12(15)13(9)18/h3-4,11,16,18H,2,5-8H2,1H3/t11-/m0/s1
InChIKeyYLOFSAADMBSWEF-NSHDSACASA-N
MW317.20 g/mol
LogP2.65
Rot. Bonds3

About 3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol

3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol (PubChem CID 171297357) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
PubChem CID171297357
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
SMILESCC[C@@H](c1ccc(Br)c(F)c1O)N1CCNCC1
InChIInChI=1S/C13H18BrFN2O/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(14)12(15)13(9)18/h3-4,11,16,18H,2,5-8H2,1H3/t11-/m0/s1
InChIKeyYLOFSAADMBSWEF-NSHDSACASA-N
XLogP2.65
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.65
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-3-fluoro-6-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300556
1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171276688
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171297957
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300436
3-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171299840
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298103
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171169920
2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171297587
6-bromo-3-chloro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171299916
3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297372

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol (CID 171297357) is 3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol is CC[C@@H](c1ccc(Br)c(F)c1O)N1CCNCC1.
What is the InChIKey of 3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol?
The InChIKey is YLOFSAADMBSWEF-NSHDSACASA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(14)12(15)13(9)18/h3-4,11,16,18H,2,5-8H2,1H3/t11-/m0/s1.
What are the key properties of 3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol?
3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol has a molecular weight of 317.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171297357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).