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

• ChemBase ID: 248697
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: C(C(=O)Nc1cc(ncc1)C)(F)(F)F
• Canonical SMILES: Cc1nccc(c1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O/c1-5-4-6(2-3-12-5)13-7(14)8(9,10)11/h2-4H,1H3,(H,12,13,14)
• InChIKey: ZVVKBSQHKXBSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(2-methylpyridin-4-yl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(2-methylpyridin-4-yl)acetamide
• Synonyms: 2,2,2-trifluoro-N-(2-methylpyridin-4-yl)acetamide

Database IDs

• MDL Number: MFCD21643709
• PubChem SID: 164304607
• PubChem CID: 71758567

CALCULATED PROPERTIES

• Acid pKa: 10.506875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5582398
• LogD (pH = 7.4): 1.2318008
• Log P: 1.2569826
• Molar Refractivity: 44.3658 cm^3
• Polarizability: 15.600405 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.1

Product Information

• Purity: 95%