2,2,2-trifluoro-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide

• ChemBase ID: 170775
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: c1(ccc(cc1)CNC(=O)C(F)(F)F)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)9(16)14-5-7-1-3-8(6-15)4-2-7/h1-4,15H,5-6H2,(H,14,16)
• InChIKey: BRPKWGMIAIWOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide
• Synonyms: 2,2,2-Trifluoro-N-(4-hydroxymethyl-benzyl)acetamide; N-(4-Hydroxymethylbenzyl)trifluoroacetamide

Database IDs

• CAS Number: 171723-95-8
• PubChem SID: 164226685
• PubChem CID: 15852209

CALCULATED PROPERTIES

• Acid pKa: 5.799914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1305195
• LogD (pH = 7.4): 0.41556156
• Log P: 1.2828398
• Molar Refractivity: 51.8013 cm^3
• Polarizability: 18.96089 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 88-89°C

Safety Information

• Storage Condition: Refrigerator