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

• ChemBase ID: 11813
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: c1c(cc(c(c1)NC(=O)C)C(F)(F)F)N
• Canonical SMILES: CC(=O)Nc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C9H9F3N2O/c1-5(15)14-8-3-2-6(13)4-7(8)9(10,11)12/h2-4H,13H2,1H3,(H,14,15)
• InChIKey: WTUVWNQWAIVCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-amino-2-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-amino-2-(trifluoromethyl)phenyl]acetamide
• Synonyms: 4-Amino-2-(trifluoromethyl)acetanilide; 4'-Amino-2'-(trifluoromethyl)acetanilide 98%

Database IDs

• CAS Number: 134514-34-4
• MDL Number: MFCD00052847
• PubChem SID: 160975120
• PubChem CID: 2735954

CALCULATED PROPERTIES

• Acid pKa: 13.890928
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2582123
• LogD (pH = 7.4): 1.2598575
• Log P: 1.2598788
• Molar Refractivity: 51.5951 cm^3
• Polarizability: 17.605724 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%