1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid

C9H8F3NO3 — CID 90461426

IUPAC1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)cc(C(F)(F)F)c1=O
InChIInChI=1S/C9H8F3NO3/c1-2-13-4-5(8(15)16)3-6(7(13)14)9(10,11)12/h3-4H,2H2,1H3,(H,15,16)
InChIKeyQRDVYKCUUSFJJZ-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.59
Rot. Bonds2

About 1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid

1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 90461426) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID90461426
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)cc(C(F)(F)F)c1=O
InChIInChI=1S/C9H8F3NO3/c1-2-13-4-5(8(15)16)3-6(7(13)14)9(10,11)12/h3-4H,2H2,1H3,(H,15,16)
InChIKeyQRDVYKCUUSFJJZ-UHFFFAOYSA-N
XLogP1.59
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 90461426) is 1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid is CCn1cc(C(=O)O)cc(C(F)(F)F)c1=O.
What is the InChIKey of 1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is QRDVYKCUUSFJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-2-13-4-5(8(15)16)3-6(7(13)14)9(10,11)12/h3-4H,2H2,1H3,(H,15,16).
What are the key properties of 1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid?
1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 235.16 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 90461426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).