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

C14H20BrFN2O — CID 171298103

IUPAC2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1ccc(F)c(Br)c1O)N1CCNCC1
InChIInChI=1S/C14H20BrFN2O/c1-2-3-12(18-8-6-17-7-9-18)10-4-5-11(16)13(15)14(10)19/h4-5,12,17,19H,2-3,6-9H2,1H3/t12-/m0/s1
InChIKeyXRBXWRRYPSPVLX-LBPRGKRZSA-N
MW331.23 g/mol
LogP3.04
Rot. Bonds4

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

2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol (PubChem CID 171298103) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
PubChem CID171298103
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1ccc(F)c(Br)c1O)N1CCNCC1
InChIInChI=1S/C14H20BrFN2O/c1-2-3-12(18-8-6-17-7-9-18)10-4-5-11(16)13(15)14(10)19/h4-5,12,17,19H,2-3,6-9H2,1H3/t12-/m0/s1
InChIKeyXRBXWRRYPSPVLX-LBPRGKRZSA-N
XLogP3.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.04
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
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300783
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298112
2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300592
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
1-[(1R)-1-(2,3,4-trifluorophenyl)butyl]piperazine
CID 171170223
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300463
3-fluoro-4-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273298
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171300622
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol (CID 171298103) is 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol is CCC[C@@H](c1ccc(F)c(Br)c1O)N1CCNCC1.
What is the InChIKey of 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol?
The InChIKey is XRBXWRRYPSPVLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-2-3-12(18-8-6-17-7-9-18)10-4-5-11(16)13(15)14(10)19/h4-5,12,17,19H,2-3,6-9H2,1H3/t12-/m0/s1.
What are the key properties of 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol?
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol has a molecular weight of 331.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171298103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).