6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid

C11H12F3NO4 — CID 62876363

IUPAC6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(=O)n1CCOCC(F)(F)F
InChIInChI=1S/C11H12F3NO4/c1-7-2-3-8(10(17)18)9(16)15(7)4-5-19-6-11(12,13)14/h2-3H,4-6H2,1H3,(H,17,18)
InChIKeyNVPPPPXARNAZDL-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.43
Rot. Bonds5

About 6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid

6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid (PubChem CID 62876363) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid
PubChem CID62876363
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(=O)n1CCOCC(F)(F)F
InChIInChI=1S/C11H12F3NO4/c1-7-2-3-8(10(17)18)9(16)15(7)4-5-19-6-11(12,13)14/h2-3H,4-6H2,1H3,(H,17,18)
InChIKeyNVPPPPXARNAZDL-UHFFFAOYSA-N
XLogP1.43
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid (CID 62876363) is 6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(=O)n1CCOCC(F)(F)F.
What is the InChIKey of 6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid?
The InChIKey is NVPPPPXARNAZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-7-2-3-8(10(17)18)9(16)15(7)4-5-19-6-11(12,13)14/h2-3H,4-6H2,1H3,(H,17,18).
What are the key properties of 6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid?
6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid has a molecular weight of 279.21 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 62876363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).