1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate

C28H23Br3F2N2O6 — CID 157164984

IUPAC1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(Br)c1.COC(=O)c1cc(Br)c(=O)n(Cc2ccc(F)cc2)c1.Fc1ccc(CBr)cc1
InChIInChI=1S/C14H11BrFNO3.C7H6BrF.C7H6BrNO3/c1-20-14(19)10-6-12(15)13(18)17(8-10)7-9-2-4-11(16)5-3-9;8-5-6-1-3-7(9)4-2-6;1-12-7(11)4-2-5(8)6(10)9-3-4/h2-6,8H,7H2,1H3;1-4H,5H2;2-3H,1H3,(H,9,10)
InChIKeyAMULYGUZZAEYCU-UHFFFAOYSA-N
MW761.21 g/mol
LogP6.23
Rot. Bonds5

About 1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate

1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 157164984) has the molecular formula C28H23Br3F2N2O6 and a molecular weight of 761.21 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate
PubChem CID157164984
Molecular FormulaC28H23Br3F2N2O6
Molecular Weight761.21 g/mol
Exact Mass757.91
IUPAC Name1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(Br)c1.COC(=O)c1cc(Br)c(=O)n(Cc2ccc(F)cc2)c1.Fc1ccc(CBr)cc1
InChIInChI=1S/C14H11BrFNO3.C7H6BrF.C7H6BrNO3/c1-20-14(19)10-6-12(15)13(18)17(8-10)7-9-2-4-11(16)5-3-9;8-5-6-1-3-7(9)4-2-6;1-12-7(11)4-2-5(8)6(10)9-3-4/h2-6,8H,7H2,1H3;1-4H,5H2;2-3H,1H3,(H,9,10)
InChIKeyAMULYGUZZAEYCU-UHFFFAOYSA-N
XLogP6.23
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.21
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of 1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate (CID 157164984) is 1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for 1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for 1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(=O)c(Br)c1.COC(=O)c1cc(Br)c(=O)n(Cc2ccc(F)cc2)c1.Fc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is AMULYGUZZAEYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3.C7H6BrF.C7H6BrNO3/c1-20-14(19)10-6-12(15)13(18)17(8-10)7-9-2-4-11(16)5-3-9;8-5-6-1-3-7(9)4-2-6;1-12-7(11)4-2-5(8)6(10)9-3-4/h2-6,8H,7H2,1H3;1-4H,5H2;2-3H,1H3,(H,9,10).
What are the key properties of 1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate?
1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 761.21 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-fluorobenzene;methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate;methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 157164984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).