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

C8H5BrF5NO2 — CID 118815581

IUPAC2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1cc(C(F)F)[nH]c(CBr)c1OC(F)(F)F
InChIInChI=1S/C8H5BrF5NO2/c9-2-4-6(17-8(12,13)14)5(16)1-3(15-4)7(10)11/h1,7H,2H2,(H,15,16)
InChIKeyLWAQQQURBITTOR-UHFFFAOYSA-N
MW322.03 g/mol
LogP3.11
Rot. Bonds3

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

2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 118815581) has the molecular formula C8H5BrF5NO2 and a molecular weight of 322.03 g/mol. Its IUPAC name is 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID118815581
Molecular FormulaC8H5BrF5NO2
Molecular Weight322.03 g/mol
Exact Mass320.94
IUPAC Name2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1cc(C(F)F)[nH]c(CBr)c1OC(F)(F)F
InChIInChI=1S/C8H5BrF5NO2/c9-2-4-6(17-8(12,13)14)5(16)1-3(15-4)7(10)11/h1,7H,2H2,(H,15,16)
InChIKeyLWAQQQURBITTOR-UHFFFAOYSA-N
XLogP3.11
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.03
LogP ≤ 53.11
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-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 118815581) is 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one is O=c1cc(C(F)F)[nH]c(CBr)c1OC(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is LWAQQQURBITTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF5NO2/c9-2-4-6(17-8(12,13)14)5(16)1-3(15-4)7(10)11/h1,7H,2H2,(H,15,16).
What are the key properties of 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 322.03 g/mol, XLogP of 3.11, 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-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 118815581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).