1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one

C13H11BrFNO — CID 54970654

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFNO/c1-9-3-2-4-13(17)16(9)8-10-5-6-12(15)11(14)7-10/h2-7H,8H2,1H3
InChIKeyAGEILCFOIXKKKR-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.11
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one

1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one (PubChem CID 54970654) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one
PubChem CID54970654
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFNO/c1-9-3-2-4-13(17)16(9)8-10-5-6-12(15)11(14)7-10/h2-7H,8H2,1H3
InChIKeyAGEILCFOIXKKKR-UHFFFAOYSA-N
XLogP3.11
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one (CID 54970654) is 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one is Cc1cccc(=O)n1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one?
The InChIKey is AGEILCFOIXKKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c1-9-3-2-4-13(17)16(9)8-10-5-6-12(15)11(14)7-10/h2-7H,8H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one?
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one has a molecular weight of 296.14 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyridin-2-one is sourced from PubChem (CID 54970654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).