2,2-dimethyl-N-[2-methyl-3-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 174399
• Molecular Formular: C13H16F3NO
• Molecular Mass: 259.2674496
• Monoisotopic Mass: 259.1183988
• SMILES: c1ccc(c(c1NC(=O)C(C)(C)C)C)C(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C13H16F3NO/c1-8-9(13(14,15)16)6-5-7-10(8)17-11(18)12(2,3)4/h5-7H,1-4H3,(H,17,18)
• InChIKey: BTZICTAKSVSHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[2-methyl-3-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[2-methyl-3-(trifluoromethyl)phenyl]propanamide
• Synonyms: 2,2-Dimethyl-N-[2-methyl-3-(trifluoromethyl)phenyl]propanamide; 2-Methyl-3-(trifluoromethyl)pivalanilide

Database IDs

• CAS Number: 150783-50-9
• PubChem SID: 164230309
• PubChem CID: 1512663

CALCULATED PROPERTIES

• Acid pKa: 13.832584
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4017625
• LogD (pH = 7.4): 4.4017625
• Log P: 4.4017625
• Molar Refractivity: 65.6383 cm^3
• Polarizability: 23.576384 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M330925

An intermediate for the preparation of Flunixin and other derivatives of this analgesic.