(2E)-2-(N-hydroxyimino)-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 231299
• Molecular Formular: C9H7F3N2O2
• Molecular Mass: 232.1592896
• Monoisotopic Mass: 232.04596213
• SMILES: C(c1cc(NC(=O)/C=N/O)ccc1)(F)(F)F
• Canonical SMILES: O/N=C/C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O2/c10-9(11,12)6-2-1-3-7(4-6)14-8(15)5-13-16/h1-5,16H,(H,14,15)/b13-5+
• InChIKey: DDWUNUPFUUJKEA-WLRTZDKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(N-hydroxyimino)-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: (2E)-2-(N-hydroxyimino)-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-Hydroxyimino-N-(3-trifluoromethyl-phenyl)-acetamide

Database IDs

• CAS Number: 404-83-1
• MDL Number: MFCD03980992
• PubChem SID: 164287209
• PubChem CID: 6902563

CALCULATED PROPERTIES

• Acid pKa: 4.9509835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5372977
• LogD (pH = 7.4): 0.07624904
• Log P: 2.1879551
• Molar Refractivity: 51.5727 cm^3
• Polarizability: 17.991444 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.945

Product Information

• Purity: 95%