2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one

C7H5F4NO2 — CID 102030327

IUPAC2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESCOc1c(F)[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C7H5F4NO2/c1-14-5-3(13)2-4(7(9,10)11)12-6(5)8/h2H,1H3,(H,12,13)
InChIKeyNLXHLBDWYSTESP-UHFFFAOYSA-N
MW211.11 g/mol
LogP1.54
Rot. Bonds1

About 2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one

2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 102030327) has the molecular formula C7H5F4NO2 and a molecular weight of 211.11 g/mol. Its IUPAC name is 2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID102030327
Molecular FormulaC7H5F4NO2
Molecular Weight211.11 g/mol
Exact Mass211.03
IUPAC Name2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESCOc1c(F)[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C7H5F4NO2/c1-14-5-3(13)2-4(7(9,10)11)12-6(5)8/h2H,1H3,(H,12,13)
InChIKeyNLXHLBDWYSTESP-UHFFFAOYSA-N
XLogP1.54
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.11
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one (CID 102030327) is 2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one is COc1c(F)[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is NLXHLBDWYSTESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F4NO2/c1-14-5-3(13)2-4(7(9,10)11)12-6(5)8/h2H,1H3,(H,12,13).
What are the key properties of 2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one?
2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 211.11 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 102030327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).