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

C8H7BrF3NO3 — CID 130111708

IUPAC6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCOc1c(OC(F)(F)F)[nH]c(CBr)cc1=O
InChIInChI=1S/C8H7BrF3NO3/c1-15-6-5(14)2-4(3-9)13-7(6)16-8(10,11)12/h2H,3H2,1H3,(H,13,14)
InChIKeyITVYAZDQHBDZGK-UHFFFAOYSA-N
MW302.05 g/mol
LogP2.18
Rot. Bonds3

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

6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 130111708) has the molecular formula C8H7BrF3NO3 and a molecular weight of 302.05 g/mol. Its IUPAC name is 6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID130111708
Molecular FormulaC8H7BrF3NO3
Molecular Weight302.05 g/mol
Exact Mass300.96
IUPAC Name6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCOc1c(OC(F)(F)F)[nH]c(CBr)cc1=O
InChIInChI=1S/C8H7BrF3NO3/c1-15-6-5(14)2-4(3-9)13-7(6)16-8(10,11)12/h2H,3H2,1H3,(H,13,14)
InChIKeyITVYAZDQHBDZGK-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-3-methoxy-6-(trifluoromethyl)pyridin-4-ol
CID 11658612
3-methoxy-2-methyl-6-(trifluoromethyl)-1H-pyridin-4-one
CID 101453260
2-(Difluoromethyl)-4-hydroxy-6-methoxypyridine
CID 118803454
2-(Difluoromethyl)-4-hydroxy-3-methoxy-6-methylpyridine
CID 118803497
2-(Difluoromethyl)-6-fluoro-4-hydroxy-3-methoxypyridine
CID 118803743
2-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 118804484
2-(Bromomethyl)-6-(difluoromethyl)-4-hydroxy-3-(trifluoromethoxy)pyridine
CID 118815581
2-[6-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 118827042
2-(Bromomethyl)-6-(difluoromethyl)-4-hydroxy-3-methoxypyridine
CID 118832799
2-(fluoromethyl)-3-methoxy-6-(trifluoromethoxy)-1H-pyridin-4-one
CID 118837721
2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 118838311
2-(Difluoromethyl)-3,6-dimethoxy-4-hydroxypyridine
CID 118842972

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one (CID 130111708) is 6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one is COc1c(OC(F)(F)F)[nH]c(CBr)cc1=O.
What is the InChIKey of 6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is ITVYAZDQHBDZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO3/c1-15-6-5(14)2-4(3-9)13-7(6)16-8(10,11)12/h2H,3H2,1H3,(H,13,14).
What are the key properties of 6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one?
6-(bromomethyl)-3-methoxy-2-(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 6-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 130111708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).