2,2,2-trifluoro-N-(pyridin-3-yl)acetamide

• ChemBase ID: 297099
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: c1cc(cnc1)NC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Nc1cccnc1
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)6(13)12-5-2-1-3-11-4-5/h1-4H,(H,12,13)
• InChIKey: KNGWJNVUCYDZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(pyridin-3-yl)acetamide
• Synonyms: 2,2,2-Trifluoro-N-(3-pyridyl)acetamide; 2,2,2-三氟-N-(3-吡啶基)乙酰胺

Database IDs

• CAS Number: 14815-19-1
• MDL Number: MFCD00465465
• PubChem SID: 180682630
• PubChem CID: 605298

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1244141
• Log P: 1.1256124
• Molar Refractivity: 39.7743 cm^3
• Polarizability: 13.893763 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.083883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0994271

PROPERTIES

Physical Property

• Melting Point: 122-126°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%