1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid

C11H12F3NO4 — CID 171484190

IUPAC1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESCOCCCn1c(C(F)(F)F)cc(C(=O)O)cc1=O
InChIInChI=1S/C11H12F3NO4/c1-19-4-2-3-15-8(11(12,13)14)5-7(10(17)18)6-9(15)16/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyRHSJQFQPCWVABG-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.60
Rot. Bonds5

About 1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid

1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid (PubChem CID 171484190) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid
PubChem CID171484190
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESCOCCCn1c(C(F)(F)F)cc(C(=O)O)cc1=O
InChIInChI=1S/C11H12F3NO4/c1-19-4-2-3-15-8(11(12,13)14)5-7(10(17)18)6-9(15)16/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyRHSJQFQPCWVABG-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
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 1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid (CID 171484190) is 1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid is COCCCn1c(C(F)(F)F)cc(C(=O)O)cc1=O.
What is the InChIKey of 1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is RHSJQFQPCWVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-19-4-2-3-15-8(11(12,13)14)5-7(10(17)18)6-9(15)16/h5-6H,2-4H2,1H3,(H,17,18).
What are the key properties of 1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid?
1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 279.21 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 171484190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).