2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one

C8H8BrF2NO2 — CID 118832799

IUPAC2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one
SMILESCOc1c(CBr)[nH]c(C(F)F)cc1=O
InChIInChI=1S/C8H8BrF2NO2/c1-14-7-5(3-9)12-4(8(10)11)2-6(7)13/h2,8H,3H2,1H3,(H,12,13)
InChIKeyQKZULZXEOFLJEP-UHFFFAOYSA-N
MW268.06 g/mol
LogP2.22
Rot. Bonds3

About 2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one

2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one (PubChem CID 118832799) has the molecular formula C8H8BrF2NO2 and a molecular weight of 268.06 g/mol. Its IUPAC name is 2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one
PubChem CID118832799
Molecular FormulaC8H8BrF2NO2
Molecular Weight268.06 g/mol
Exact Mass266.97
IUPAC Name2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one
SMILESCOc1c(CBr)[nH]c(C(F)F)cc1=O
InChIInChI=1S/C8H8BrF2NO2/c1-14-7-5(3-9)12-4(8(10)11)2-6(7)13/h2,8H,3H2,1H3,(H,12,13)
InChIKeyQKZULZXEOFLJEP-UHFFFAOYSA-N
XLogP2.22
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.06
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one?
The IUPAC name of 2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one (CID 118832799) is 2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one?
The canonical SMILES for 2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one is COc1c(CBr)[nH]c(C(F)F)cc1=O.
What is the InChIKey of 2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one?
The InChIKey is QKZULZXEOFLJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2NO2/c1-14-7-5(3-9)12-4(8(10)11)2-6(7)13/h2,8H,3H2,1H3,(H,12,13).
What are the key properties of 2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one?
2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one has a molecular weight of 268.06 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-(difluoromethyl)-3-methoxy-1H-pyridin-4-one is sourced from PubChem (CID 118832799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).