2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol

C13H12BrFN2O2 — CID 53250116

IUPAC2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol
SMILESCOc1cc(NCc2cccc(F)c2O)cc(Br)n1
InChIInChI=1S/C13H12BrFN2O2/c1-19-12-6-9(5-11(14)17-12)16-7-8-3-2-4-10(15)13(8)18/h2-6,18H,7H2,1H3,(H,16,17)
InChIKeyIJYQYXNQMCGAAO-UHFFFAOYSA-N
MW327.15 g/mol
LogP3.31
Rot. Bonds4

About 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol

2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol (PubChem CID 53250116) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol
PubChem CID53250116
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol
SMILESCOc1cc(NCc2cccc(F)c2O)cc(Br)n1
InChIInChI=1S/C13H12BrFN2O2/c1-19-12-6-9(5-11(14)17-12)16-7-8-3-2-4-10(15)13(8)18/h2-6,18H,7H2,1H3,(H,16,17)
InChIKeyIJYQYXNQMCGAAO-UHFFFAOYSA-N
XLogP3.31
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol
CID 157113475
2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol
CID 115951715
2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol
CID 158892707
2-fluoro-6-[[3-(2-methoxyethoxy)anilino]methyl]phenol
CID 115951590
2-fluoro-6-[(3-iodoanilino)methyl]phenol
CID 112606354
2-fluoro-6-[(quinolin-3-ylamino)methyl]phenol
CID 115951211
2-fluoro-6-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]phenol
CID 115951019
2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol
CID 115950931
2-bromo-6-[(3,5-difluoroanilino)methyl]phenol
CID 61389992
2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol
CID 112607112
2-fluoro-6-[[4-(trifluoromethyl)anilino]methyl]phenol
CID 115950943
2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol
CID 115951574

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol?
The IUPAC name of 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol (CID 53250116) is 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol.
What is the SMILES notation for 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol?
The canonical SMILES for 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol is COc1cc(NCc2cccc(F)c2O)cc(Br)n1.
What is the InChIKey of 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol?
The InChIKey is IJYQYXNQMCGAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-19-12-6-9(5-11(14)17-12)16-7-8-3-2-4-10(15)13(8)18/h2-6,18H,7H2,1H3,(H,16,17).
What are the key properties of 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol?
2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol has a molecular weight of 327.15 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol is sourced from PubChem (CID 53250116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).