(2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate

C10H8F3NO4 — CID 140668861

IUPAC(2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCc1c[nH]c(=O)c(C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO4/c1-2-5-3-6(7(15)14-4-5)8(16)18-9(17)10(11,12)13/h3-4H,2H2,1H3,(H,14,15)
InChIKeyGZQKPSLEFKVGKJ-UHFFFAOYSA-N
MW263.17 g/mol
LogP1.18
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate

(2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 140668861) has the molecular formula C10H8F3NO4 and a molecular weight of 263.17 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID140668861
Molecular FormulaC10H8F3NO4
Molecular Weight263.17 g/mol
Exact Mass263.04
IUPAC Name(2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCc1c[nH]c(=O)c(C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO4/c1-2-5-3-6(7(15)14-4-5)8(16)18-9(17)10(11,12)13/h3-4H,2H2,1H3,(H,14,15)
InChIKeyGZQKPSLEFKVGKJ-UHFFFAOYSA-N
XLogP1.18
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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 (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
CID 140146368
(2,2,2-trifluoroacetyl) 2-oxo-1H-pyridine-3-carboxylate
CID 140668852
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-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
CID 170948560
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 (2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate (CID 140668861) is (2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate is CCc1c[nH]c(=O)c(C(=O)OC(=O)C(F)(F)F)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is GZQKPSLEFKVGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4/c1-2-5-3-6(7(15)14-4-5)8(16)18-9(17)10(11,12)13/h3-4H,2H2,1H3,(H,14,15).
What are the key properties of (2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
(2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 263.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-ethyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 140668861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).