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

C8H5BrF5NO — CID 130084707

IUPAC4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(C(F)(F)F)cc(CBr)c1C(F)F
InChIInChI=1S/C8H5BrF5NO/c9-2-3-1-4(8(12,13)14)15-7(16)5(3)6(10)11/h1,6H,2H2,(H,15,16)
InChIKeyCIXBFHFOJJWUJJ-UHFFFAOYSA-N
MW306.03 g/mol
LogP3.23
Rot. Bonds2

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

4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 130084707) has the molecular formula C8H5BrF5NO and a molecular weight of 306.03 g/mol. Its IUPAC name is 4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID130084707
Molecular FormulaC8H5BrF5NO
Molecular Weight306.03 g/mol
Exact Mass304.95
IUPAC Name4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(C(F)(F)F)cc(CBr)c1C(F)F
InChIInChI=1S/C8H5BrF5NO/c9-2-3-1-4(8(12,13)14)15-7(16)5(3)6(10)11/h1,6H,2H2,(H,15,16)
InChIKeyCIXBFHFOJJWUJJ-UHFFFAOYSA-N
XLogP3.23
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.03
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-3-(difluoromethyl)-6-iodo-1H-pyridin-2-one
CID 118835502
6-(bromomethyl)-3-(difluoromethyl)-4-hydroxy-1H-pyridin-2-one
CID 130100155
4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carbaldehyde
CID 118801665
5-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134680411
3-(difluoromethyl)-2-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one
CID 130083350
4-(aminomethyl)-3-(difluoromethyl)-6-iodo-1H-pyridin-2-one
CID 130082602
4-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine
CID 134672595
5-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carbonitrile
CID 130076699
2-(difluoromethyl)-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 130085372
5-(difluoromethyl)-4-methyl-6-(trifluoromethyl)-1H-pyridin-2-one
CID 130083827
2-(difluoromethyl)-3-methyl-6-(trifluoromethyl)-1H-pyridin-4-one
CID 118825989
ethyl 2-[3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridin-4-yl]acetate
CID 133103021

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one (CID 130084707) is 4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]c(C(F)(F)F)cc(CBr)c1C(F)F.
What is the InChIKey of 4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is CIXBFHFOJJWUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF5NO/c9-2-3-1-4(8(12,13)14)15-7(16)5(3)6(10)11/h1,6H,2H2,(H,15,16).
What are the key properties of 4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 306.03 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 130084707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).