1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid

C14H10F3NO3 — CID 118023046

IUPAC1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(=O)n1Cc1ccccc1
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)10-6-7-11(13(20)21)18(12(10)19)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,20,21)
InChIKeyXUHWWXRRIBTXPU-UHFFFAOYSA-N
MW297.23 g/mol
LogP2.61
Rot. Bonds3

About 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid

1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 118023046) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID118023046
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(=O)n1Cc1ccccc1
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)10-6-7-11(13(20)21)18(12(10)19)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,20,21)
InChIKeyXUHWWXRRIBTXPU-UHFFFAOYSA-N
XLogP2.61
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 118023046) is 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid is O=C(O)c1ccc(C(F)(F)F)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is XUHWWXRRIBTXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c15-14(16,17)10-6-7-11(13(20)21)18(12(10)19)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,20,21).
What are the key properties of 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid?
1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 297.23 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 118023046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).