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

C8H7BrF3NO3 — CID 118804484

IUPAC2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCOc1cc(=O)c(OC(F)(F)F)c(CBr)[nH]1
InChIInChI=1S/C8H7BrF3NO3/c1-15-6-2-5(14)7(4(3-9)13-6)16-8(10,11)12/h2H,3H2,1H3,(H,13,14)
InChIKeyFPCUSJFYQWHZPF-UHFFFAOYSA-N
MW302.05 g/mol
LogP2.18
Rot. Bonds3

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

2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 118804484) has the molecular formula C8H7BrF3NO3 and a molecular weight of 302.05 g/mol. Its IUPAC name is 2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID118804484
Molecular FormulaC8H7BrF3NO3
Molecular Weight302.05 g/mol
Exact Mass300.96
IUPAC Name2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCOc1cc(=O)c(OC(F)(F)F)c(CBr)[nH]1
InChIInChI=1S/C8H7BrF3NO3/c1-15-6-2-5(14)7(4(3-9)13-6)16-8(10,11)12/h2H,3H2,1H3,(H,13,14)
InChIKeyFPCUSJFYQWHZPF-UHFFFAOYSA-N
XLogP2.18
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.05
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 118804484) is 2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one is COc1cc(=O)c(OC(F)(F)F)c(CBr)[nH]1.
What is the InChIKey of 2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is FPCUSJFYQWHZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO3/c1-15-6-2-5(14)7(4(3-9)13-6)16-8(10,11)12/h2H,3H2,1H3,(H,13,14).
What are the key properties of 2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 302.05 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 118804484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).