3-amino-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 252577
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: C(CNC(=O)c1cc(N)ccc1)(F)(F)F
• Canonical SMILES: Nc1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c10-9(11,12)5-14-8(15)6-2-1-3-7(13)4-6/h1-4H,5,13H2,(H,14,15)
• InChIKey: ZBBZFKFGADOTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-amino-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-amino-N-(2,2,2-trifluoroethyl)benzamide

Database IDs

• MDL Number: MFCD08444409
• PubChem SID: 164308487
• PubChem CID: 16227303

CALCULATED PROPERTIES

• Acid pKa: 15.024675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1727285
• LogD (pH = 7.4): 1.1737198
• Log P: 1.1737324
• Molar Refractivity: 50.1836 cm^3
• Polarizability: 17.440947 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%