2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol

C12H10BrFN2O — CID 121001869

IUPAC2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol
SMILESOc1cc(F)ccc1CNc1ncccc1Br
InChIInChI=1S/C12H10BrFN2O/c13-10-2-1-5-15-12(10)16-7-8-3-4-9(14)6-11(8)17/h1-6,17H,7H2,(H,15,16)
InChIKeySQKBZZPYVZBRFG-UHFFFAOYSA-N
MW297.13 g/mol
LogP3.30
Rot. Bonds3

About 2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol

2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol (PubChem CID 121001869) has the molecular formula C12H10BrFN2O and a molecular weight of 297.13 g/mol. Its IUPAC name is 2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol
PubChem CID121001869
Molecular FormulaC12H10BrFN2O
Molecular Weight297.13 g/mol
Exact Mass296.00
IUPAC Name2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol
SMILESOc1cc(F)ccc1CNc1ncccc1Br
InChIInChI=1S/C12H10BrFN2O/c13-10-2-1-5-15-12(10)16-7-8-3-4-9(14)6-11(8)17/h1-6,17H,7H2,(H,15,16)
InChIKeySQKBZZPYVZBRFG-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol?
The IUPAC name of 2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol (CID 121001869) is 2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol.
What is the SMILES notation for 2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol?
The canonical SMILES for 2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol is Oc1cc(F)ccc1CNc1ncccc1Br.
What is the InChIKey of 2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol?
The InChIKey is SQKBZZPYVZBRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O/c13-10-2-1-5-15-12(10)16-7-8-3-4-9(14)6-11(8)17/h1-6,17H,7H2,(H,15,16).
What are the key properties of 2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol?
2-[[(3-bromo-2-pyridinyl)amino]methyl]-5-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-[[(3-bromo-2-pyridinyl)amino]methyl]-5-fluorophenol is sourced from PubChem (CID 121001869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).