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

• ChemBase ID: 96790
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: Nc1c(cccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1ccccc1N)NCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c10-9(11,12)5-14-8(15)6-3-1-2-4-7(6)13/h1-4H,5,13H2,(H,14,15)
• InChIKey: JSMHDOKRNGWLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07343992
• PubChem SID: 162104956
• PubChem CID: 7064003

CALCULATED PROPERTIES

• Acid pKa: 15.288006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8233604
• LogD (pH = 7.4): 1.8237277
• Log P: 1.8237325
• Molar Refractivity: 50.1836 cm^3
• Polarizability: 17.441875 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.842

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%