N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide

• ChemBase ID: 800268
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: c1(ccc(cc1)C(F)(F)F)C(=N)NO
• Canonical SMILES: ONC(=N)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)
• InChIKey: QCVFLUSIBKAKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
• IUPAC Traditional name: N-hydroxy-4-(trifluoromethyl)benzenecarboximidamide
• Synonyms: N-Hydroxy-4-trifluoromethyl-benzamidine

Database IDs

• CAS Number: 22179-86-8

CALCULATED PROPERTIES

• Acid pKa: 14.871974
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.104585744
• LogD (pH = 7.4): 1.5715328
• Log P: 1.8332144
• Molar Refractivity: 65.9616 cm^3
• Polarizability: 15.931895 Å^3
• Polar Surface Area: 56.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%