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

C12H10BrFN2O — CID 53250565

IUPAC2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1cccc(Br)n1
InChIInChI=1S/C12H10BrFN2O/c13-11-2-1-3-12(16-11)15-7-8-6-9(14)4-5-10(8)17/h1-6,17H,7H2,(H,15,16)
InChIKeyIWMBEHWYAPKDTO-UHFFFAOYSA-N
MW297.13 g/mol
LogP3.30
Rot. Bonds3

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

2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol (PubChem CID 53250565) has the molecular formula C12H10BrFN2O and a molecular weight of 297.13 g/mol. Its IUPAC name is 2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol
PubChem CID53250565
Molecular FormulaC12H10BrFN2O
Molecular Weight297.13 g/mol
Exact Mass296.00
IUPAC Name2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1cccc(Br)n1
InChIInChI=1S/C12H10BrFN2O/c13-11-2-1-3-12(16-11)15-7-8-6-9(14)4-5-10(8)17/h1-6,17H,7H2,(H,15,16)
InChIKeyIWMBEHWYAPKDTO-UHFFFAOYSA-N
XLogP3.30
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol (CID 53250565) is 2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol is Oc1ccc(F)cc1CNc1cccc(Br)n1.
What is the InChIKey of 2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol?
The InChIKey is IWMBEHWYAPKDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O/c13-11-2-1-3-12(16-11)15-7-8-6-9(14)4-5-10(8)17/h1-6,17H,7H2,(H,15,16).
What are the key properties of 2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol?
2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol has a molecular weight of 297.13 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-bromo-2-pyridinyl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 53250565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).