methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate

C9H8F3NO3 — CID 138039721

IUPACmethyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(CC(F)(F)F)c1
InChIInChI=1S/C9H8F3NO3/c1-16-8(15)6-2-3-7(14)13(4-6)5-9(10,11)12/h2-4H,5H2,1H3
InChIKeyVSYHFDYIFKBMJP-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.20
Rot. Bonds2

About methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate

methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate (PubChem CID 138039721) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
PubChem CID138039721
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Namemethyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(CC(F)(F)F)c1
InChIInChI=1S/C9H8F3NO3/c1-16-8(15)6-2-3-7(14)13(4-6)5-9(10,11)12/h2-4H,5H2,1H3
InChIKeyVSYHFDYIFKBMJP-UHFFFAOYSA-N
XLogP1.20
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate (CID 138039721) is methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate is COC(=O)c1ccc(=O)n(CC(F)(F)F)c1.
What is the InChIKey of methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The InChIKey is VSYHFDYIFKBMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-16-8(15)6-2-3-7(14)13(4-6)5-9(10,11)12/h2-4H,5H2,1H3.
What are the key properties of methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate has a molecular weight of 235.16 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate is sourced from PubChem (CID 138039721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).