2,2,2-trifluoro-N-(3-formylphenyl)acetamide

• ChemBase ID: 250744
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: C(C(=O)Nc1cc(C=O)ccc1)(F)(F)F
• Canonical SMILES: O=Cc1cccc(c1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)13-7-3-1-2-6(4-7)5-14/h1-5H,(H,13,15)
• InChIKey: VIYRJCIIFVJQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(3-formylphenyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(3-formylphenyl)acetamide
• Synonyms: 2,2,2-trifluoro-N-(3-formylphenyl)acetamide

Database IDs

• MDL Number: MFCD07686065
• PubChem SID: 164306654
• PubChem CID: 7131446

CALCULATED PROPERTIES

• Acid pKa: 10.650892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0557842
• LogD (pH = 7.4): 2.0555556
• Log P: 2.055787
• Molar Refractivity: 48.5152 cm^3
• Polarizability: 16.632357 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%