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

C9H8F3NO3 — CID 133106060

IUPACethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cc(F)[nH]c1=O
InChIInChI=1S/C9H8F3NO3/c1-2-16-9(15)6-4(7(11)12)3-5(10)13-8(6)14/h3,7H,2H2,1H3,(H,13,14)
InChIKeyHQIWMZLWLHVDBO-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.63
Rot. Bonds3

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

ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 133106060) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
PubChem CID133106060
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Nameethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cc(F)[nH]c1=O
InChIInChI=1S/C9H8F3NO3/c1-2-16-9(15)6-4(7(11)12)3-5(10)13-8(6)14/h3,7H,2H2,1H3,(H,13,14)
InChIKeyHQIWMZLWLHVDBO-UHFFFAOYSA-N
XLogP1.63
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.63
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 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857
ethyl 4-(difluoromethyl)-6-iodo-2-methylpyridine-3-carboxylate
CID 133101387
ethyl 5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridine-4-carboxylate
CID 133103615
ethyl 5-(difluoromethyl)-2-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 133103325
ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134664536
ethyl 5-(difluoromethyl)-3-methoxy-2-oxo-1H-pyridine-4-carboxylate
CID 133103174
ethyl 4-amino-2-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 133093404
ethyl 5-amino-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093393
ethyl 2-chloro-4-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134684738
ethyl 2-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104291
ethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104522
ethyl 4-(difluoromethyl)-3-iodo-6-oxo-1H-pyridine-2-carboxylate
CID 133103721

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate (CID 133106060) is ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C(F)F)cc(F)[nH]c1=O.
What is the InChIKey of ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is HQIWMZLWLHVDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-2-16-9(15)6-4(7(11)12)3-5(10)13-8(6)14/h3,7H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate?
ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 235.16 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133106060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).