2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol

C15H22BrFN2O — CID 171298149

IUPAC2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
SMILESCC(C)(C)[C@@H](c1cc(F)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H22BrFN2O/c1-15(2,3)14(19-6-4-18-5-7-19)11-8-10(17)9-12(16)13(11)20/h8-9,14,18,20H,4-7H2,1-3H3/t14-/m1/s1
InChIKeyCORMPROBXQFITJ-CQSZACIVSA-N
MW345.26 g/mol
LogP3.29
Rot. Bonds2

About 2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol

2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol (PubChem CID 171298149) has the molecular formula C15H22BrFN2O and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol.

Molecular Properties

Compound Name2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
PubChem CID171298149
Molecular FormulaC15H22BrFN2O
Molecular Weight345.26 g/mol
Exact Mass344.09
IUPAC Name2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
SMILESCC(C)(C)[C@@H](c1cc(F)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H22BrFN2O/c1-15(2,3)14(19-6-4-18-5-7-19)11-8-10(17)9-12(16)13(11)20/h8-9,14,18,20H,4-7H2,1-3H3/t14-/m1/s1
InChIKeyCORMPROBXQFITJ-CQSZACIVSA-N
XLogP3.29
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.29
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
CID 171300600
2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300601
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171164807
2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171298115
1-[(1S)-1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171163782
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171162985
2,6-dibromo-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171286577
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol;hydrochloride
CID 171168266
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171300622
2,4,6-tribromo-3-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171296846
2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298153
2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171178252

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol?
The IUPAC name of 2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol (CID 171298149) is 2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol.
What is the SMILES notation for 2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol?
The canonical SMILES for 2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol is CC(C)(C)[C@@H](c1cc(F)cc(Br)c1O)N1CCNCC1.
What is the InChIKey of 2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol?
The InChIKey is CORMPROBXQFITJ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22BrFN2O/c1-15(2,3)14(19-6-4-18-5-7-19)11-8-10(17)9-12(16)13(11)20/h8-9,14,18,20H,4-7H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol?
2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol has a molecular weight of 345.26 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol is sourced from PubChem (CID 171298149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).