2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one

C8H8ClF2NO — CID 118838125

IUPAC2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(F)F)c(CCl)[nH]1
InChIInChI=1S/C8H8ClF2NO/c1-4-2-6(13)7(8(10)11)5(3-9)12-4/h2,8H,3H2,1H3,(H,12,13)
InChIKeyPXBVGAQABYSPPV-UHFFFAOYSA-N
MW207.61 g/mol
LogP2.36
Rot. Bonds2

About 2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one

2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one (PubChem CID 118838125) has the molecular formula C8H8ClF2NO and a molecular weight of 207.61 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one
PubChem CID118838125
Molecular FormulaC8H8ClF2NO
Molecular Weight207.61 g/mol
Exact Mass207.03
IUPAC Name2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(F)F)c(CCl)[nH]1
InChIInChI=1S/C8H8ClF2NO/c1-4-2-6(13)7(8(10)11)5(3-9)12-4/h2,8H,3H2,1H3,(H,12,13)
InChIKeyPXBVGAQABYSPPV-UHFFFAOYSA-N
XLogP2.36
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.61
LogP ≤ 52.36
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 2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one (CID 118838125) is 2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one is Cc1cc(=O)c(C(F)F)c(CCl)[nH]1.
What is the InChIKey of 2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one?
The InChIKey is PXBVGAQABYSPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NO/c1-4-2-6(13)7(8(10)11)5(3-9)12-4/h2,8H,3H2,1H3,(H,12,13).
What are the key properties of 2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one?
2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one has a molecular weight of 207.61 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-4-one is sourced from PubChem (CID 118838125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).