N-[4-amino-3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 252980
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC(=O)C)N
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C9H9F3N2O/c1-5(15)14-6-2-3-8(13)7(4-6)9(10,11)12/h2-4H,13H2,1H3,(H,14,15)
• InChIKey: QMCLCXKXDXBQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-amino-3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-amino-3-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-[4-amino-3-(trifluoromethyl)phenyl]acetamide; N-(4-amino-3-(trifluoromethyl)phenyl)acetamide

Database IDs

• CAS Number: 1579-89-1
• MDL Number: MFCD00270762
• PubChem SID: 164308890
• PubChem CID: 16227548

CALCULATED PROPERTIES

• Acid pKa: 15.656424
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2597445
• LogD (pH = 7.4): 1.259877
• Log P: 1.2598788
• Molar Refractivity: 51.5951 cm^3
• Polarizability: 17.605768 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%; 97%