2,2,2-trifluoro-N-(4-methylphenyl)acetamide

• ChemBase ID: 178722
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: c1c(ccc(c1)NC(=O)C(F)(F)F)C
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccc(cc1)C
• InChI: InChI=1S/C9H8F3NO/c1-6-2-4-7(5-3-6)13-8(14)9(10,11)12/h2-5H,1H3,(H,13,14)
• InChIKey: UTLLHJULQYAUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(4-methylphenyl)acetamide
• Synonyms: p-Methyltrifluoroacetanilide; 2,2,2-Trifluoro-p-acetotoluidide; 2,2,2-Trifluoro-N-(4-methylphenyl)acetamide; NSC 87411; p-Toluidine Trifluoroacetamide

Database IDs

• CAS Number: 350-96-9
• PubChem SID: 164234632
• PubChem CID: 136175

CALCULATED PROPERTIES

• Acid pKa: 10.957561
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8567047
• LogD (pH = 7.4): 2.856592
• Log P: 2.8567061
• Molar Refractivity: 46.9724 cm^3
• Polarizability: 16.374876 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid