N-[4-(aminomethyl)phenyl]-2,2,2-trifluoroacetamide

• ChemBase ID: 264861
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: C(C(=O)Nc1ccc(cc1)CN)(F)(F)F
• Canonical SMILES: NCc1ccc(cc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c10-9(11,12)8(15)14-7-3-1-6(5-13)2-4-7/h1-4H,5,13H2,(H,14,15)
• InChIKey: ZLOPBOURHOXQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-2,2,2-trifluoroacetamide
• Synonyms: N-[4-(aminomethyl)phenyl]-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD16039992
• PubChem SID: 164320771
• PubChem CID: 47002305

CALCULATED PROPERTIES

• Acid pKa: 10.800691
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5156578
• LogD (pH = 7.4): -0.5519586
• Log P: 1.2964396
• Molar Refractivity: 50.4046 cm^3
• Polarizability: 17.956348 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.222

Product Information

• Purity: 95%