2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol

C12H16BrFN2O — CID 171298115

IUPAC2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
SMILESC[C@@H](c1cc(F)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C12H16BrFN2O/c1-8(16-4-2-15-3-5-16)10-6-9(14)7-11(13)12(10)17/h6-8,15,17H,2-5H2,1H3/t8-/m0/s1
InChIKeySPNUUCYXKPXUAC-QMMMGPOBSA-N
MW303.18 g/mol
LogP2.26
Rot. Bonds2

About 2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol

2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol (PubChem CID 171298115) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
PubChem CID171298115
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC Name2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
SMILESC[C@@H](c1cc(F)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C12H16BrFN2O/c1-8(16-4-2-15-3-5-16)10-6-9(14)7-11(13)12(10)17/h6-8,15,17H,2-5H2,1H3/t8-/m0/s1
InChIKeySPNUUCYXKPXUAC-QMMMGPOBSA-N
XLogP2.26
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.26
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-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171298149
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298156
2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171300600
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171300622
2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300601
1-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171288485
2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298153
2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171294926
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 131473200
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300674
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol (CID 171298115) is 2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol is C[C@@H](c1cc(F)cc(Br)c1O)N1CCNCC1.
What is the InChIKey of 2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol?
The InChIKey is SPNUUCYXKPXUAC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-8(16-4-2-15-3-5-16)10-6-9(14)7-11(13)12(10)17/h6-8,15,17H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of 2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol?
2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol has a molecular weight of 303.18 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171298115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).