N-(4-amino-2-methylphenyl)-2,2,2-trifluoroacetamide

• ChemBase ID: 118355
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: C(C(=O)Nc1c(cc(N)cc1)C)(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c1-5-4-6(13)2-3-7(5)14-8(15)9(10,11)12/h2-4H,13H2,1H3,(H,14,15)
• InChIKey: LSWQZRMPXYFJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2,2,2-trifluoroacetamide
• Synonyms: N-(4-amino-2-methylphenyl)-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD11568970
• PubChem SID: 162089907
• PubChem CID: 28867603

CALCULATED PROPERTIES

• Acid pKa: 11.572606
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.021624
• LogD (pH = 7.4): 2.0276744
• Log P: 2.0277803
• Molar Refractivity: 51.6728 cm^3
• Polarizability: 17.55405 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.49476

Product Information

• Purity: 95+%