2,2,2-trifluoro-N-(pyridin-4-yl)acetamide

• ChemBase ID: 99313
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: n1ccc(cc1)NC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccncc1
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)6(13)12-5-1-3-11-4-2-5/h1-4H,(H,11,12,13)
• InChIKey: WQSUOLIZDLLWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(pyridin-4-yl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(pyridin-4-yl)acetamide
• Synonyms: N-(Pyridin-4-yl)-2,2,2-trifluoroacetamide; 4-(Trifluoroacetamido)pyridine; 4-(Trifluoroacetamido)pyridine; 2,2,2-Trifluoro-N-4-pyridinyl-acetamide

Database IDs

• CAS Number: 77262-39-6
• PubChem SID: 162085589
• PubChem CID: 4095205

CALCULATED PROPERTIES

• Acid pKa: 10.489481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88691443
• LogD (pH = 7.4): 1.1209232
• Log P: 1.1256124
• Molar Refractivity: 39.7743 cm^3
• Polarizability: 13.8925495 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Light Brown Solid
• Melting Point: 139°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant