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

• ChemBase ID: 94136
• Molecular Formular: C12H14F3NO
• Molecular Mass: 245.2408696
• Monoisotopic Mass: 245.10274873
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO/c1-11(2,3)10(17)16-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3,(H,16,17)
• InChIKey: AGOPRFPFSYTJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3'-(Trifluoromethyl)pivalanilide; N-(2,2-Dimethylpropanoyl)-3-(trifluoromethyl)aniline 97%; 2,2-Dimethyl-N-[3-(trifluoromethyl)phenyl]propanamide; α,α,α-Trifluoro-2,2-dimethyl-m-propionotoluidide; 3-(Trifluoromethyl)pivalanilide

Database IDs

• CAS Number: 1939-19-1
• MDL Number: MFCD00095901
• PubChem SID: 162080791
• PubChem CID: 714339

CALCULATED PROPERTIES

• Acid pKa: 13.660432
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8883412
• LogD (pH = 7.4): 3.888341
• Log P: 3.8883412
• Molar Refractivity: 60.5971 cm^3
• Polarizability: 21.833105 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid

Safety Information

• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - T791348

Intermediate for the preparation of Flunixin and other derivatives of this analgesic.

REFERENCES

• Jaouhari, R., et al.: Heterocycles, 38, 2243 (1994)