2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol

C14H14BrFN2O — CID 53251231

IUPAC2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol
SMILESCCC(Nc1cccc(Br)n1)c1cc(F)ccc1O
InChIInChI=1S/C14H14BrFN2O/c1-2-11(10-8-9(16)6-7-12(10)19)17-14-5-3-4-13(15)18-14/h3-8,11,19H,2H2,1H3,(H,17,18)
InChIKeyLUCYIBBYQCFXFT-UHFFFAOYSA-N
MW325.18 g/mol
LogP4.25
Rot. Bonds4

About 2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol

2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol (PubChem CID 53251231) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol
PubChem CID53251231
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol
SMILESCCC(Nc1cccc(Br)n1)c1cc(F)ccc1O
InChIInChI=1S/C14H14BrFN2O/c1-2-11(10-8-9(16)6-7-12(10)19)17-14-5-3-4-13(15)18-14/h3-8,11,19H,2H2,1H3,(H,17,18)
InChIKeyLUCYIBBYQCFXFT-UHFFFAOYSA-N
XLogP4.25
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 54.25
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-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol?
The IUPAC name of 2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol (CID 53251231) is 2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol.
What is the SMILES notation for 2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol?
The canonical SMILES for 2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol is CCC(Nc1cccc(Br)n1)c1cc(F)ccc1O.
What is the InChIKey of 2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol?
The InChIKey is LUCYIBBYQCFXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-2-11(10-8-9(16)6-7-12(10)19)17-14-5-3-4-13(15)18-14/h3-8,11,19H,2H2,1H3,(H,17,18).
What are the key properties of 2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol?
2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol has a molecular weight of 325.18 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-bromo-2-pyridinyl)amino]propyl]-4-fluorophenol is sourced from PubChem (CID 53251231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).