2-amino-2-[3-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 235091
• Molecular Formular: C10H11F3N2O
• Molecular Mass: 232.2023496
• Monoisotopic Mass: 232.08234764
• SMILES: C(c1cc(C(C(=O)N)(N)C)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)C(c1cccc(c1)C(F)(F)F)(N)C
• InChI: InChI=1S/C10H11F3N2O/c1-9(15,8(14)16)6-3-2-4-7(5-6)10(11,12)13/h2-5H,15H2,1H3,(H2,14,16)
• InChIKey: UNGTZAKKKXQMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[3-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2-amino-2-[3-(trifluoromethyl)phenyl]propanamide
• Synonyms: 2-amino-2-[3-(trifluoromethyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD12151859
• PubChem SID: 164291001
• PubChem CID: 60795581

CALCULATED PROPERTIES

• Acid pKa: 13.872165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0102904
• LogD (pH = 7.4): 0.68197227
• Log P: 1.2926255
• Molar Refractivity: 52.8705 cm^3
• Polarizability: 19.749077 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.798

Product Information

• Purity: 95%