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

C8H7BrF3NO2 — CID 118838311

IUPAC2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCc1cc(=O)c(OC(F)(F)F)c(CBr)[nH]1
InChIInChI=1S/C8H7BrF3NO2/c1-4-2-6(14)7(5(3-9)13-4)15-8(10,11)12/h2H,3H2,1H3,(H,13,14)
InChIKeyIDTZMAJNCISVDU-UHFFFAOYSA-N
MW286.05 g/mol
LogP2.48
Rot. Bonds2

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

2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 118838311) has the molecular formula C8H7BrF3NO2 and a molecular weight of 286.05 g/mol. Its IUPAC name is 2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID118838311
Molecular FormulaC8H7BrF3NO2
Molecular Weight286.05 g/mol
Exact Mass284.96
IUPAC Name2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCc1cc(=O)c(OC(F)(F)F)c(CBr)[nH]1
InChIInChI=1S/C8H7BrF3NO2/c1-4-2-6(14)7(5(3-9)13-4)15-8(10,11)12/h2H,3H2,1H3,(H,13,14)
InChIKeyIDTZMAJNCISVDU-UHFFFAOYSA-N
XLogP2.48
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 52.48
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-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 118838311) is 2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one is Cc1cc(=O)c(OC(F)(F)F)c(CBr)[nH]1.
What is the InChIKey of 2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is IDTZMAJNCISVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2/c1-4-2-6(14)7(5(3-9)13-4)15-8(10,11)12/h2H,3H2,1H3,(H,13,14).
What are the key properties of 2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one?
2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 286.05 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 118838311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).