4-(trifluoroacetamido)pyridin-1-ium-1-olate

• ChemBase ID: 179119
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: c1c[n+](ccc1NC(=O)C(F)(F)F)[O-]
• Canonical SMILES: O=C(C(F)(F)F)Nc1cc[n+](cc1)[O-]
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)6(13)11-5-1-3-12(14)4-2-5/h1-4H,(H,11,13)
• InChIKey: XAIADSULVMSNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoroacetamido)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-(trifluoroacetamido)pyridin-1-ium-1-olate
• Synonyms: 4-(Trifluoroacetamido)pyridine N-Oxide; 2,2,2-Trifluoro-N-4-pyridinyl-acetamide N-Oxide

Database IDs

• PubChem SID: 164235029
• PubChem CID: 71752775

CALCULATED PROPERTIES

• Acid pKa: 10.226835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13456255
• LogD (pH = 7.4): -0.13515902
• Log P: -0.13454454
• Molar Refractivity: 43.4638 cm^3
• Polarizability: 14.50775 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid