N-(2-fluorophenyl)-2,2-dimethylpropanamide

• ChemBase ID: 100965
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: N(c1c(cccc1)F)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccccc1F
• InChI: InChI=1S/C11H14FNO/c1-11(2,3)10(14)13-9-7-5-4-6-8(9)12/h4-7H,1-3H3,(H,13,14)
• InChIKey: MFBOBCLYQSWHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-2,2-dimethylpropanamide
• Synonyms: 2'-Fluoropivalanilide; N-(2,2-Dimethylpropanoyl)-2-fluoroaniline 97%

Database IDs

• MDL Number: MFCD00995787
• PubChem SID: 162086699
• PubChem CID: 532833

CALCULATED PROPERTIES

• Acid pKa: 11.805328
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1531944
• LogD (pH = 7.4): 3.1531782
• Log P: 3.1531947
• Molar Refractivity: 54.8398 cm^3
• Polarizability: 20.394127 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant