2-hydroxy-N-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 268558
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(c1ccc(NC(=O)CO)cc1)(F)(F)F
• Canonical SMILES: OCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)6-1-3-7(4-2-6)13-8(15)5-14/h1-4,14H,5H2,(H,13,15)
• InChIKey: YHYHGEDJXUEZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-hydroxy-N-[4-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-hydroxy-N-[4-(trifluoromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD08442555
• PubChem SID: 164324468
• PubChem CID: 16769371

CALCULATED PROPERTIES

• Acid pKa: 12.868929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2715566
• LogD (pH = 7.4): 1.2715552
• Log P: 1.2715566
• Molar Refractivity: 48.5969 cm^3
• Polarizability: 17.153954 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.831

Product Information

• Purity: 95%