N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide

• ChemBase ID: 9258
• Molecular Formular: C7H6F3N3O
• Molecular Mass: 205.1372496
• Monoisotopic Mass: 205.04629649
• SMILES: c1cncc(c1C(F)(F)F)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1cnccc1C(F)(F)F)\N
• InChI: InChI=1S/C7H6F3N3O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13-14/h1-3,14H,(H2,11,13)
• InChIKey: TWNDDLQXEIPJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide; (Z)-N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide
• IUPAC Traditional name: N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide; (Z)-N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide
• Synonyms: N'-Hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide; N'-Hydroxy-4-(trifluoromethyl)nicotinamidine; 4-(Trifluoromethyl)pyridine-3-amidoxime; 4-(Trifluoromethyl)pyridine-3-carboxamide oxime; N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide

Database IDs

• CAS Number: 175204-85-0
• MDL Number: MFCD00219948
• PubChem SID: 160972565
• PubChem CID: 9582187

CALCULATED PROPERTIES

• Acid pKa: 9.15163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55013865
• LogD (pH = 7.4): 0.5431037
• Log P: 0.5507086
• Molar Refractivity: 42.897 cm^3
• Polarizability: 15.230803 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-181°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%