(2E)-2-(N-hydroxyimino)-N-[2-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 58973
• Molecular Formular: C9H7F3N2O2
• Molecular Mass: 232.1592896
• Monoisotopic Mass: 232.04596213
• SMILES: C(c1c(NC(=O)/C=N/O)cccc1)(F)(F)F
• Canonical SMILES: O/N=C/C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O2/c10-9(11,12)6-3-1-2-4-7(6)14-8(15)5-13-16/h1-5,16H,(H,14,15)/b13-5+
• InChIKey: SSAHMDMEYZOZLN-WLRTZDKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(N-hydroxyimino)-N-[2-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: (2E)-2-(N-hydroxyimino)-N-[2-(trifluoromethyl)phenyl]acetamide
• Synonyms: (2E)-2-(Hydroxyimino)-N-[2-(trifluoromethyl)-phenyl]acetamide

Database IDs

• MDL Number: MFCD12547321
• PubChem SID: 162063736
• PubChem CID: 9603331

CALCULATED PROPERTIES

• Acid pKa: 4.945278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5329249
• LogD (pH = 7.4): 0.07366307
• Log P: 2.1879551
• Molar Refractivity: 51.5727 cm^3
• Polarizability: 17.992142 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false