2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 94137
• Molecular Formular: C12H14F3NO
• Molecular Mass: 245.2408696
• Monoisotopic Mass: 245.10274873
• SMILES: N(c1ccc(cc1)C(F)(F)F)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO/c1-11(2,3)10(17)16-9-6-4-8(5-7-9)12(13,14)15/h4-7H,1-3H3,(H,16,17)
• InChIKey: ZYJDCZQBRUWWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
• Synonyms: 4'-(Trifluoromethyl)pivalanilide; N-(2,2-Dimethylpropanoyl)-4-(trifluoromethyl)aniline 97%

Database IDs

• MDL Number: MFCD03094126
• PubChem SID: 162080792
• PubChem CID: 2774289

CALCULATED PROPERTIES

• Acid pKa: 13.870051
• 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: 21.832985 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant