ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate

C9H8F3NO3 — CID 167996695

IUPACethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=CC(=O)N=CC1C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-2-16-8(15)5-3-7(14)13-4-6(5)9(10,11)12/h3-4,6H,2H2,1H3
InChIKeyYATSYUKYCUHVTG-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.27
Rot. Bonds2

About ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate

ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate (PubChem CID 167996695) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate
PubChem CID167996695
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Nameethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=CC(=O)N=CC1C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-2-16-8(15)5-3-7(14)13-4-6(5)9(10,11)12/h3-4,6H,2H2,1H3
InChIKeyYATSYUKYCUHVTG-UHFFFAOYSA-N
XLogP1.27
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate?
The IUPAC name of ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate (CID 167996695) is ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate is CCOC(=O)C1=CC(=O)N=CC1C(F)(F)F.
What is the InChIKey of ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate?
The InChIKey is YATSYUKYCUHVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-2-16-8(15)5-3-7(14)13-4-6(5)9(10,11)12/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate?
ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate has a molecular weight of 235.16 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate is sourced from PubChem (CID 167996695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).