4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one

C8H4BrF6NO2 — CID 134666701

IUPAC4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1cc(CBr)c(C(F)(F)F)c(OC(F)(F)F)[nH]1
InChIInChI=1S/C8H4BrF6NO2/c9-2-3-1-4(17)16-6(18-8(13,14)15)5(3)7(10,11)12/h1H,2H2,(H,16,17)
InChIKeyHDTKSXBJHYBXDE-UHFFFAOYSA-N
MW340.02 g/mol
LogP3.19
Rot. Bonds2

About 4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one

4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 134666701) has the molecular formula C8H4BrF6NO2 and a molecular weight of 340.02 g/mol. Its IUPAC name is 4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID134666701
Molecular FormulaC8H4BrF6NO2
Molecular Weight340.02 g/mol
Exact Mass338.93
IUPAC Name4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1cc(CBr)c(C(F)(F)F)c(OC(F)(F)F)[nH]1
InChIInChI=1S/C8H4BrF6NO2/c9-2-3-1-4(17)16-6(18-8(13,14)15)5(3)7(10,11)12/h1H,2H2,(H,16,17)
InChIKeyHDTKSXBJHYBXDE-UHFFFAOYSA-N
XLogP3.19
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.02
LogP ≤ 53.19
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 4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one (CID 134666701) is 4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one is O=c1cc(CBr)c(C(F)(F)F)c(OC(F)(F)F)[nH]1.
What is the InChIKey of 4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is HDTKSXBJHYBXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF6NO2/c9-2-3-1-4(17)16-6(18-8(13,14)15)5(3)7(10,11)12/h1H,2H2,(H,16,17).
What are the key properties of 4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one?
4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 340.02 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 134666701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).