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

• ChemBase ID: 285693
• Molecular Formular: C13H18F3N3O
• Molecular Mass: 289.2967296
• Monoisotopic Mass: 289.14019687
• SMILES: C(c1cc(c(NC(=O)CN(CC)CC)cc1)N)(F)(F)F
• Canonical SMILES: CCN(CC(=O)Nc1ccc(cc1N)C(F)(F)F)CC
• InChI: InChI=1S/C13H18F3N3O/c1-3-19(4-2)8-12(20)18-11-6-5-9(7-10(11)17)13(14,15)16/h5-7H,3-4,8,17H2,1-2H3,(H,18,20)
• InChIKey: RQGLEIFYPMSWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-amino-4-(trifluoromethyl)phenyl]-2-(diethylamino)acetamide
• IUPAC Traditional name: N-[2-amino-4-(trifluoromethyl)phenyl]-2-(diethylamino)acetamide
• Synonyms: N-[2-amino-4-(trifluoromethyl)phenyl]-2-(diethylamino)acetamide

Database IDs

• MDL Number: MFCD09731482
• PubChem SID: 180671224
• PubChem CID: 16086097

CALCULATED PROPERTIES

• Acid pKa: 13.277226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35947743
• LogD (pH = 7.4): 1.3582585
• Log P: 1.8649931
• Molar Refractivity: 74.5213 cm^3
• Polarizability: 26.344461 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.537

Product Information

• Purity: 95%