3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one

C8H8ClF2NO2 — CID 130085159

IUPAC3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one
SMILESO=c1c(C(F)F)c[nH]c(CO)c1CCl
InChIInChI=1S/C8H8ClF2NO2/c9-1-4-6(3-13)12-2-5(7(4)14)8(10)11/h2,8,13H,1,3H2,(H,12,14)
InChIKeyDKBOPHJBIFMARK-UHFFFAOYSA-N
MW223.61 g/mol
LogP1.54
Rot. Bonds3

About 3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one

3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one (PubChem CID 130085159) has the molecular formula C8H8ClF2NO2 and a molecular weight of 223.61 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one
PubChem CID130085159
Molecular FormulaC8H8ClF2NO2
Molecular Weight223.61 g/mol
Exact Mass223.02
IUPAC Name3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one
SMILESO=c1c(C(F)F)c[nH]c(CO)c1CCl
InChIInChI=1S/C8H8ClF2NO2/c9-1-4-6(3-13)12-2-5(7(4)14)8(10)11/h2,8,13H,1,3H2,(H,12,14)
InChIKeyDKBOPHJBIFMARK-UHFFFAOYSA-N
XLogP1.54
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.61
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
CID 130079469
3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one
CID 130104725
5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one
CID 130084380
5-(difluoromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134667310
2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
CID 118809846
methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130085281
2-[5-(difluoromethyl)-3-hydroxy-4-oxo-1H-pyridin-2-yl]acetic acid
CID 130100311
6-(chloromethyl)-4-(difluoromethyl)-5-(hydroxymethyl)-1H-pyridin-2-one
CID 118849612
2-(aminomethyl)-5-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
CID 118853919
2-[3-amino-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetic acid
CID 133093442
3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one
CID 130083878
3-amino-5-(difluoromethyl)-4-(hydroxymethyl)-1H-pyridin-2-one
CID 130104845

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one?
The IUPAC name of 3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one (CID 130085159) is 3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one?
The canonical SMILES for 3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one is O=c1c(C(F)F)c[nH]c(CO)c1CCl.
What is the InChIKey of 3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one?
The InChIKey is DKBOPHJBIFMARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NO2/c9-1-4-6(3-13)12-2-5(7(4)14)8(10)11/h2,8,13H,1,3H2,(H,12,14).
What are the key properties of 3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one?
3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one has a molecular weight of 223.61 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one is sourced from PubChem (CID 130085159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).