2,2,2-trifluoro-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 297052
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: c1ccnc(c1)CNC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NCc1ccccn1
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)7(14)13-5-6-3-1-2-4-12-6/h1-4H,5H2,(H,13,14)
• InChIKey: SCEMKHWGDPXKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)acetamide; 2,2,2-trifluoro-N-[(pyridin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2,2,2-Trifluoro-N-(2-pyridylmethyl)acetamide; 2,2,2-TRIFLUORO-N-(2-PYRIDYLMETHYL)ACETAMIDE; 2,2,2-三氟-N-(2-吡啶甲基)乙酰胺

Database IDs

• CAS Number: 401575-24-4
• MDL Number: MFCD03361989
• PubChem SID: 180682583
• PubChem CID: 4159002

CALCULATED PROPERTIES

• Acid pKa: 5.3205867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40076953
• LogD (pH = 7.4): -0.0137740625
• Log P: 0.54168916
• Molar Refractivity: 42.3063 cm^3
• Polarizability: 15.674544 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77°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%; 98%