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

C7H6BrF2NO — CID 118841118

IUPAC4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(CBr)c1C(F)F
InChIInChI=1S/C7H6BrF2NO/c8-3-4-1-2-11-7(12)5(4)6(9)10/h1-2,6H,3H2,(H,11,12)
InChIKeyCABQTRVXHPMTRD-UHFFFAOYSA-N
MW238.03 g/mol
LogP2.21
Rot. Bonds2

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

4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one (PubChem CID 118841118) has the molecular formula C7H6BrF2NO and a molecular weight of 238.03 g/mol. Its IUPAC name is 4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one
PubChem CID118841118
Molecular FormulaC7H6BrF2NO
Molecular Weight238.03 g/mol
Exact Mass236.96
IUPAC Name4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(CBr)c1C(F)F
InChIInChI=1S/C7H6BrF2NO/c8-3-4-1-2-11-7(12)5(4)6(9)10/h1-2,6H,3H2,(H,11,12)
InChIKeyCABQTRVXHPMTRD-UHFFFAOYSA-N
XLogP2.21
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.03
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-3-(difluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one (CID 118841118) is 4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one is O=c1[nH]ccc(CBr)c1C(F)F.
What is the InChIKey of 4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one?
The InChIKey is CABQTRVXHPMTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NO/c8-3-4-1-2-11-7(12)5(4)6(9)10/h1-2,6H,3H2,(H,11,12).
What are the key properties of 4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one?
4-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-2-one has a molecular weight of 238.03 g/mol, XLogP of 2.21, 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)-1H-pyridin-2-one is sourced from PubChem (CID 118841118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).