2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid

C9H8F3NO3 — CID 68739209

IUPAC2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(CCC(F)(F)F)[nH]c(=O)c1
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)2-1-6-3-5(8(15)16)4-7(14)13-6/h3-4H,1-2H2,(H,13,14)(H,15,16)
InChIKeyLJUBKYXRYPDPTK-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.57
Rot. Bonds3

About 2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid

2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid (PubChem CID 68739209) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid
PubChem CID68739209
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(CCC(F)(F)F)[nH]c(=O)c1
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)2-1-6-3-5(8(15)16)4-7(14)13-6/h3-4H,1-2H2,(H,13,14)(H,15,16)
InChIKeyLJUBKYXRYPDPTK-UHFFFAOYSA-N
XLogP1.57
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid?
The IUPAC name of 2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid (CID 68739209) is 2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid is O=C(O)c1cc(CCC(F)(F)F)[nH]c(=O)c1.
What is the InChIKey of 2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid?
The InChIKey is LJUBKYXRYPDPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)2-1-6-3-5(8(15)16)4-7(14)13-6/h3-4H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid?
2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid has a molecular weight of 235.16 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 68739209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).