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

C8H7ClF3NO3 — CID 118827121

IUPAC2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCOc1c[nH]c(CCl)c(OC(F)(F)F)c1=O
InChIInChI=1S/C8H7ClF3NO3/c1-15-5-3-13-4(2-9)7(6(5)14)16-8(10,11)12/h3H,2H2,1H3,(H,13,14)
InChIKeyOHVHEKQXQJSNTL-UHFFFAOYSA-N
MW257.59 g/mol
LogP2.02
Rot. Bonds3

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

2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 118827121) has the molecular formula C8H7ClF3NO3 and a molecular weight of 257.59 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID118827121
Molecular FormulaC8H7ClF3NO3
Molecular Weight257.59 g/mol
Exact Mass257.01
IUPAC Name2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCOc1c[nH]c(CCl)c(OC(F)(F)F)c1=O
InChIInChI=1S/C8H7ClF3NO3/c1-15-5-3-13-4(2-9)7(6(5)14)16-8(10,11)12/h3H,2H2,1H3,(H,13,14)
InChIKeyOHVHEKQXQJSNTL-UHFFFAOYSA-N
XLogP2.02
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.59
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 118827121) is 2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one is COc1c[nH]c(CCl)c(OC(F)(F)F)c1=O.
What is the InChIKey of 2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is OHVHEKQXQJSNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO3/c1-15-5-3-13-4(2-9)7(6(5)14)16-8(10,11)12/h3H,2H2,1H3,(H,13,14).
What are the key properties of 2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 257.59 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 118827121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).