methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate

C8H6F3NO3 — CID 133106315

IUPACmethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)cc(F)[nH]c1=O
InChIInChI=1S/C8H6F3NO3/c1-15-8(14)5-3(6(10)11)2-4(9)12-7(5)13/h2,6H,1H3,(H,12,13)
InChIKeyQJKNQOOWYNQGJT-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.24
Rot. Bonds2

About methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate

methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 133106315) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
PubChem CID133106315
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Namemethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)cc(F)[nH]c1=O
InChIInChI=1S/C8H6F3NO3/c1-15-8(14)5-3(6(10)11)2-4(9)12-7(5)13/h2,6H,1H3,(H,12,13)
InChIKeyQJKNQOOWYNQGJT-UHFFFAOYSA-N
XLogP1.24
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106060
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 130084940
methyl 6-(difluoromethyl)-2,3-difluorobenzoate
CID 134648361
methyl 5-(difluoromethyl)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 130100268
methyl 5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130097203
methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 130085314
methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130110469
methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 130110453
methyl 2,6-dibromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134676395
2-[4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridin-3-yl]acetic acid
CID 118806945
methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 133103037
methyl 2,6-diamino-4-(difluoromethyl)pyridine-3-carboxylate
CID 134669150

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate (CID 133106315) is methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(C(F)F)cc(F)[nH]c1=O.
What is the InChIKey of methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is QJKNQOOWYNQGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-15-8(14)5-3(6(10)11)2-4(9)12-7(5)13/h2,6H,1H3,(H,12,13).
What are the key properties of methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate?
methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 221.13 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133106315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).