ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate

C9H8F3NO3 — CID 133106172

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

About ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate

ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 133106172) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate
PubChem CID133106172
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Nameethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C(F)F)c(F)c1=O
InChIInChI=1S/C9H8F3NO3/c1-2-16-9(15)4-3-13-6(8(11)12)5(10)7(4)14/h3,8H,2H2,1H3,(H,13,14)
InChIKeyQNZPLHZTGLZEHF-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

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Related Compounds

6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxamide
CID 118848607
ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134667746
ethyl 5-fluoro-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 57360922
2-[6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridin-3-yl]acetic acid
CID 118842948
ethyl 8-oxo-5H-pyrido[2,3-b]pyrazine-7-carboxylate
CID 16740433
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 824655
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849
ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 2727486
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549
CID 89301109
CID 89301109
ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 133093183

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate (CID 133106172) is ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(C(F)F)c(F)c1=O.
What is the InChIKey of ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is QNZPLHZTGLZEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-2-16-9(15)4-3-13-6(8(11)12)5(10)7(4)14/h3,8H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate?
ethyl 6-(difluoromethyl)-5-fluoro-4-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 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133106172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).