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

• ChemBase ID: 95259
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: N(c1c(cc(cc1)C(F)(F)F)N)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c1-5(15)14-8-3-2-6(4-7(8)13)9(10,11)12/h2-4H,13H2,1H3,(H,14,15)
• InChIKey: YBCKBOPAWVBWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-[2-amino-4-(trifluoromethyl)phenyl]acetamide; N-[2-Amino-4-(trifluoromethyl)phenyl]acetamide; 2'-Amino-4'-(trifluoromethyl)acetanilide; N1-[2-amino-4-(trifluoromethyl)phenyl]acetamide

Database IDs

• CAS Number: 97051-69-9
• MDL Number: MFCD00018052
• PubChem SID: 162081909
• PubChem CID: 2779452

CALCULATED PROPERTIES

• Acid pKa: 14.097978
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2595772
• LogD (pH = 7.4): 1.2598748
• Log P: 1.2598788
• Molar Refractivity: 51.5951 cm^3
• Polarizability: 17.60632 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-131°C; 143 - 145°C
• Hydrophobicity(logP): 1.442

Safety Information

• Storage Warning: Harmful/Toxic

Product Information

• Purity: 95%; 97%