N-[2-fluoro-4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]acetamide

• ChemBase ID: 290339
• Molecular Formular: C13H14FNO2
• Molecular Mass: 235.2541632
• Monoisotopic Mass: 235.10085691
• SMILES: CC(=O)Nc1ccc(C#CC(C)(O)C)cc1F
• Canonical SMILES: CC(=O)Nc1ccc(cc1F)C#CC(O)(C)C
• InChI: InChI=1S/C13H14FNO2/c1-9(16)15-12-5-4-10(8-11(12)14)6-7-13(2,3)17/h4-5,8,17H,1-3H3,(H,15,16)
• InChIKey: JWGKUXZRKQDONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[2-fluoro-4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]acetamide
• Synonyms: N-(2-Fluoro-4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl)acetamide

Database IDs

• CAS Number: 893642-00-7
• PubChem SID: 180675870
• PubChem CID: 23006435

CALCULATED PROPERTIES

• Acid pKa: 12.177633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.757304
• LogD (pH = 7.4): 1.7572972
• Log P: 1.7573041
• Molar Refractivity: 62.6422 cm^3
• Polarizability: 23.61486 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%