2,2,2-trifluoro-N-(2-iodophenyl)acetamide

• ChemBase ID: 245106
• Molecular Formular: C8H5F3INO
• Molecular Mass: 315.0310796
• Monoisotopic Mass: 314.93679645
• SMILES: C(C(=O)Nc1c(I)cccc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccccc1I
• InChI: InChI=1S/C8H5F3INO/c9-8(10,11)7(14)13-6-4-2-1-3-5(6)12/h1-4H,(H,13,14)
• InChIKey: OMPMADRXWAHDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(2-iodophenyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(2-iodophenyl)acetamide
• Synonyms: 2,2,2-trifluoro-N-(2-iodophenyl)acetamide

Database IDs

• MDL Number: MFCD00547381
• PubChem SID: 164301016
• PubChem CID: 1534613

CALCULATED PROPERTIES

• Acid pKa: 10.2422495
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2722218
• LogD (pH = 7.4): 3.2716362
• Log P: 3.2722292
• Molar Refractivity: 55.2937 cm^3
• Polarizability: 20.228756 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%