2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid

C11H12F3NO4 — CID 82901674

IUPAC2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(CCCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)7-19-5-1-3-15-4-2-8(10(17)18)6-9(15)16/h2,4,6H,1,3,5,7H2,(H,17,18)
InChIKeyZCSARWLVANRVCC-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.52
Rot. Bonds6

About 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid

2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid (PubChem CID 82901674) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid
PubChem CID82901674
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(CCCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)7-19-5-1-3-15-4-2-8(10(17)18)6-9(15)16/h2,4,6H,1,3,5,7H2,(H,17,18)
InChIKeyZCSARWLVANRVCC-UHFFFAOYSA-N
XLogP1.52
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.52
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 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid (CID 82901674) is 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid is O=C(O)c1ccn(CCCOCC(F)(F)F)c(=O)c1.
What is the InChIKey of 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid?
The InChIKey is ZCSARWLVANRVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c12-11(13,14)7-19-5-1-3-15-4-2-8(10(17)18)6-9(15)16/h2,4,6H,1,3,5,7H2,(H,17,18).
What are the key properties of 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid?
2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid has a molecular weight of 279.21 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 82901674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).