ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate

C9H8F3NO3 — CID 133106054

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

About ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate

ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 133106054) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate
PubChem CID133106054
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Nameethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(F)c(C(F)F)c[nH]c1=O
InChIInChI=1S/C9H8F3NO3/c1-2-16-9(15)5-6(10)4(7(11)12)3-13-8(5)14/h3,7H,2H2,1H3,(H,13,14)
InChIKeyOMHZGSHWFAYIAB-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

Ethyl 2-hydroxy-5-(trifluoromethyl)nicotinate
CID 19791759
methyl 6-fluoro-3-oxo-2H-isoquinoline-4-carboxylate
CID 88021602
methyl 7-fluoro-3-oxo-2H-isoquinoline-4-carboxylate
CID 88021630
Methyl 2-hydroxy-5-(trifluoromethyl)nicotinate
CID 118704470
Methyl 5-(difluoromethyl)-2-hydroxypyridine-3-carboxylate
CID 130097216
Ethyl 4-fluoro-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 130849771
ethyl (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
CID 140146368
(2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate
CID 140668861
ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate
CID 145173806
Methyl 1-(difluoromethyl)-5-ethenyl-2-oxopyridine-3-carboxylate
CID 170948522
Methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
CID 170948684
3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate
CID 174377219

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate (CID 133106054) is ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(F)c(C(F)F)c[nH]c1=O.
What is the InChIKey of ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is OMHZGSHWFAYIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-2-16-9(15)5-6(10)4(7(11)12)3-13-8(5)14/h3,7H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate?
ethyl 5-(difluoromethyl)-4-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 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133106054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).