3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one

C11H10BrFN2O2 — CID 59403122

IUPAC3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one
SMILESCN(Cc1cnc(Br)c(F)c1)C1=CC(=O)OC1
InChIInChI=1S/C11H10BrFN2O2/c1-15(8-3-10(16)17-6-8)5-7-2-9(13)11(12)14-4-7/h2-4H,5-6H2,1H3
InChIKeyLGJCHOLSHLIDLO-UHFFFAOYSA-N
MW301.12 g/mol
LogP1.86
Rot. Bonds3

About 3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one

3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one (PubChem CID 59403122) has the molecular formula C11H10BrFN2O2 and a molecular weight of 301.12 g/mol. Its IUPAC name is 3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one
PubChem CID59403122
Molecular FormulaC11H10BrFN2O2
Molecular Weight301.12 g/mol
Exact Mass299.99
IUPAC Name3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one
SMILESCN(Cc1cnc(Br)c(F)c1)C1=CC(=O)OC1
InChIInChI=1S/C11H10BrFN2O2/c1-15(8-3-10(16)17-6-8)5-7-2-9(13)11(12)14-4-7/h2-4H,5-6H2,1H3
InChIKeyLGJCHOLSHLIDLO-UHFFFAOYSA-N
XLogP1.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one?
The IUPAC name of 3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one (CID 59403122) is 3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one.
What is the SMILES notation for 3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one?
The canonical SMILES for 3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one is CN(Cc1cnc(Br)c(F)c1)C1=CC(=O)OC1.
What is the InChIKey of 3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one?
The InChIKey is LGJCHOLSHLIDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O2/c1-15(8-3-10(16)17-6-8)5-7-2-9(13)11(12)14-4-7/h2-4H,5-6H2,1H3.
What are the key properties of 3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one?
3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one has a molecular weight of 301.12 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one is sourced from PubChem (CID 59403122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).