4-[(2,4-dimethylphenyl)amino]-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 95212
• Molecular Formular: C12H12F3NO
• Molecular Mass: 243.2249896
• Monoisotopic Mass: 243.08709867
• SMILES: O=C(C(F)(F)F)/C=C/Nc1ccc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)C)N/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C12H12F3NO/c1-8-3-4-10(9(2)7-8)16-6-5-11(17)12(13,14)15/h3-7,16H,1-2H3
• InChIKey: DYYPRWHLAFTXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-dimethylphenyl)amino]-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4-[(2,4-dimethylphenyl)amino]-1,1,1-trifluorobut-3-en-2-one
• Synonyms: 4-(2,4-dimethylanilino)-1,1,1-trifluorobut-3-en-2-one

Database IDs

• MDL Number: MFCD00661836
• PubChem SID: 162081862
• PubChem CID: 5709084

CALCULATED PROPERTIES

• Acid pKa: 16.648485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8656313
• LogD (pH = 7.4): 3.8656337
• Log P: 3.8656337
• Molar Refractivity: 61.9033 cm^3
• Polarizability: 21.468311 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true