2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one

C8H4ClF6NO2 — CID 118804580

IUPAC2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(OC(F)(F)F)c[nH]c(CCl)c1C(F)(F)F
InChIInChI=1S/C8H4ClF6NO2/c9-1-3-5(7(10,11)12)6(17)4(2-16-3)18-8(13,14)15/h2H,1H2,(H,16,17)
InChIKeyWSNGXAAPFGDIMC-UHFFFAOYSA-N
MW295.57 g/mol
LogP3.03
Rot. Bonds2

About 2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one

2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 118804580) has the molecular formula C8H4ClF6NO2 and a molecular weight of 295.57 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID118804580
Molecular FormulaC8H4ClF6NO2
Molecular Weight295.57 g/mol
Exact Mass294.98
IUPAC Name2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(OC(F)(F)F)c[nH]c(CCl)c1C(F)(F)F
InChIInChI=1S/C8H4ClF6NO2/c9-1-3-5(7(10,11)12)6(17)4(2-16-3)18-8(13,14)15/h2H,1H2,(H,16,17)
InChIKeyWSNGXAAPFGDIMC-UHFFFAOYSA-N
XLogP3.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.57
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one (CID 118804580) is 2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one is O=c1c(OC(F)(F)F)c[nH]c(CCl)c1C(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is WSNGXAAPFGDIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF6NO2/c9-1-3-5(7(10,11)12)6(17)4(2-16-3)18-8(13,14)15/h2H,1H2,(H,16,17).
What are the key properties of 2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one?
2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 295.57 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 118804580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).