4-bromo-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 277246
• Molecular Formular: C9H7BrF3NO
• Molecular Mass: 282.0571896
• Monoisotopic Mass: 280.96631051
• SMILES: C(CNC(=O)c1ccc(cc1)Br)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)Br)NCC(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO/c10-7-3-1-6(2-4-7)8(15)14-5-9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: LQZGTGRBYQARBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 4-bromo-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 4-bromo-N-(2,2,2-trifluoroethyl)benzamide

Database IDs

• MDL Number: MFCD09938798
• PubChem SID: 164333156
• PubChem CID: 24699856

CALCULATED PROPERTIES

• Acid pKa: 14.668607
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.771411
• LogD (pH = 7.4): 2.771411
• Log P: 2.771411
• Molar Refractivity: 53.106 cm^3
• Polarizability: 19.414854 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.719

Product Information

• Purity: 95%