2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one

C7H5BrF3NO — CID 130079409

IUPAC2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one
SMILESO=c1c(F)c[nH]c(CBr)c1C(F)F
InChIInChI=1S/C7H5BrF3NO/c8-1-4-5(7(10)11)6(13)3(9)2-12-4/h2,7H,1H2,(H,12,13)
InChIKeyJWKHVBWFQVXRDK-UHFFFAOYSA-N
MW256.02 g/mol
LogP2.35
Rot. Bonds2

About 2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one

2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one (PubChem CID 130079409) has the molecular formula C7H5BrF3NO and a molecular weight of 256.02 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one
PubChem CID130079409
Molecular FormulaC7H5BrF3NO
Molecular Weight256.02 g/mol
Exact Mass254.95
IUPAC Name2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one
SMILESO=c1c(F)c[nH]c(CBr)c1C(F)F
InChIInChI=1S/C7H5BrF3NO/c8-1-4-5(7(10)11)6(13)3(9)2-12-4/h2,7H,1H2,(H,12,13)
InChIKeyJWKHVBWFQVXRDK-UHFFFAOYSA-N
XLogP2.35
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.02
LogP ≤ 52.35
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

5-bromo-2-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one
CID 130110232
2-(bromomethyl)-3-(difluoromethyl)-5-iodo-1H-pyridin-4-one
CID 130082613
methyl 2-[3-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridin-2-yl]acetate
CID 133106071
2-[5-(bromomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile
CID 130084750
3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one
CID 130083878
2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 130085038
3-(difluoromethyl)-5-fluoro-4-(hydroxymethyl)-1H-pyridin-2-one
CID 130079591
6-(bromomethyl)-5-(difluoromethyl)-3-fluoro-1H-pyridin-2-one
CID 130079410
5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
CID 130079455
4-(difluoromethyl)-5-fluoro-3-iodo-1H-pyridin-2-one
CID 118812570
3-amino-2-(difluoromethyl)-5-fluoro-1H-pyridin-4-one
CID 130103823
4-amino-3-(difluoromethyl)-5-fluoro-1H-pyridin-2-one
CID 118805633

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one?
The IUPAC name of 2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one (CID 130079409) is 2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one.
What is the SMILES notation for 2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one?
The canonical SMILES for 2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one is O=c1c(F)c[nH]c(CBr)c1C(F)F.
What is the InChIKey of 2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one?
The InChIKey is JWKHVBWFQVXRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO/c8-1-4-5(7(10)11)6(13)3(9)2-12-4/h2,7H,1H2,(H,12,13).
What are the key properties of 2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one?
2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one has a molecular weight of 256.02 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one is sourced from PubChem (CID 130079409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).