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

C8H7ClF3NO3 — CID 130111754

IUPAC6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCOc1[nH]c(CCl)cc(=O)c1OC(F)(F)F
InChIInChI=1S/C8H7ClF3NO3/c1-15-7-6(16-8(10,11)12)5(14)2-4(3-9)13-7/h2H,3H2,1H3,(H,13,14)
InChIKeyHAUGHTMOZFZVNX-UHFFFAOYSA-N
MW257.59 g/mol
LogP2.02
Rot. Bonds3

About 6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one

6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 130111754) has the molecular formula C8H7ClF3NO3 and a molecular weight of 257.59 g/mol. Its IUPAC name is 6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID130111754
Molecular FormulaC8H7ClF3NO3
Molecular Weight257.59 g/mol
Exact Mass257.01
IUPAC Name6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCOc1[nH]c(CCl)cc(=O)c1OC(F)(F)F
InChIInChI=1S/C8H7ClF3NO3/c1-15-7-6(16-8(10,11)12)5(14)2-4(3-9)13-7/h2H,3H2,1H3,(H,13,14)
InChIKeyHAUGHTMOZFZVNX-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 6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 130111754) is 6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one is COc1[nH]c(CCl)cc(=O)c1OC(F)(F)F.
What is the InChIKey of 6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is HAUGHTMOZFZVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO3/c1-15-7-6(16-8(10,11)12)5(14)2-4(3-9)13-7/h2H,3H2,1H3,(H,13,14).
What are the key properties of 6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one?
6-(chloromethyl)-2-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 6-(chloromethyl)-2-methoxy-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 130111754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).