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

C8H7ClF3NO2 — CID 118815539

IUPAC2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCc1c(CCl)[nH]cc(OC(F)(F)F)c1=O
InChIInChI=1S/C8H7ClF3NO2/c1-4-5(2-9)13-3-6(7(4)14)15-8(10,11)12/h3H,2H2,1H3,(H,13,14)
InChIKeyHRJGANZPGCEPLC-UHFFFAOYSA-N
MW241.60 g/mol
LogP2.32
Rot. Bonds2

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

2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 118815539) has the molecular formula C8H7ClF3NO2 and a molecular weight of 241.60 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID118815539
Molecular FormulaC8H7ClF3NO2
Molecular Weight241.60 g/mol
Exact Mass241.01
IUPAC Name2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCc1c(CCl)[nH]cc(OC(F)(F)F)c1=O
InChIInChI=1S/C8H7ClF3NO2/c1-4-5(2-9)13-3-6(7(4)14)15-8(10,11)12/h3H,2H2,1H3,(H,13,14)
InChIKeyHRJGANZPGCEPLC-UHFFFAOYSA-N
XLogP2.32
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.60
LogP ≤ 52.32
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)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one (CID 118815539) is 2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one is Cc1c(CCl)[nH]cc(OC(F)(F)F)c1=O.
What is the InChIKey of 2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is HRJGANZPGCEPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO2/c1-4-5(2-9)13-3-6(7(4)14)15-8(10,11)12/h3H,2H2,1H3,(H,13,14).
What are the key properties of 2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one?
2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 241.60 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 118815539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).