N-(2,4-difluorophenyl)-2,2-dimethylpropanamide

• ChemBase ID: 94139
• Molecular Formular: C11H13F2NO
• Molecular Mass: 213.2238264
• Monoisotopic Mass: 213.09652048
• SMILES: N(c1ccc(cc1F)F)C(=O)C(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H13F2NO/c1-11(2,3)10(15)14-9-5-4-7(12)6-8(9)13/h4-6H,1-3H3,(H,14,15)
• InChIKey: JHEVHMUNERDXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-2,2-dimethylpropanamide
• Synonyms: 2,4-Difluoro-N-(2,2-dimethylpropanoyl)aniline 97%; 2,4-DIFLUORO-N-(2,2-DIMETHYLPROPANOYL)ANILINE

Database IDs

• CAS Number: 124704-01-4
• MDL Number: MFCD00751599
• PubChem SID: 162080794
• PubChem CID: 2774281

CALCULATED PROPERTIES

• Acid pKa: 11.918642
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2958963
• LogD (pH = 7.4): 3.295884
• Log P: 3.2958965
• Molar Refractivity: 55.0562 cm^3
• Polarizability: 20.133352 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%