N'-hydroxy-6-(trifluoromethyl)pyridine-3-carboximidamide

• ChemBase ID: 10078
• Molecular Formular: C7H6F3N3O
• Molecular Mass: 205.1372496
• Monoisotopic Mass: 205.04629649
• SMILES: c1c(ccc(n1)C(F)(F)F)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(nc1)C(F)(F)F)\N
• InChI: InChI=1S/C7H6F3N3O/c8-7(9,10)5-2-1-4(3-12-5)6(11)13-14/h1-3,14H,(H2,11,13)
• InChIKey: VGHPKSQSZUDQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-6-(trifluoromethyl)pyridine-3-carboximidamide; (Z)-N'-hydroxy-6-(trifluoromethyl)pyridine-3-carboximidamide
• IUPAC Traditional name: N'-hydroxy-6-(trifluoromethyl)pyridine-3-carboximidamide; (Z)-N'-hydroxy-6-(trifluoromethyl)pyridine-3-carboximidamide
• Synonyms: 6-(Trifluoromethyl)nicotinamidoxime; 6-(Trifluoromethyl)pyridine-3-amidoxime

Database IDs

• CAS Number: 81261-93-0
• MDL Number: MFCD06245538
• PubChem SID: 160973385
• PubChem CID: 9582186

CALCULATED PROPERTIES

• Acid pKa: 9.929755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9314915
• LogD (pH = 7.4): 0.93521124
• Log P: 0.93655896
• Molar Refractivity: 42.525 cm^3
• Polarizability: 15.233508 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-195°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false