4-[(3,5-dimethoxyphenyl)amino]-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 95211
• Molecular Formular: C12H12F3NO3
• Molecular Mass: 275.2237896
• Monoisotopic Mass: 275.07692791
• SMILES: O=C(C(F)(F)F)/C=C/Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(N/C=C/C(=O)C(F)(F)F)cc(c1)OC
• InChI: InChI=1S/C12H12F3NO3/c1-18-9-5-8(6-10(7-9)19-2)16-4-3-11(17)12(13,14)15/h3-7,16H,1-2H3
• InChIKey: ZCMWXBUBYGDVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethoxyphenyl)amino]-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4-[(3,5-dimethoxyphenyl)amino]-1,1,1-trifluorobut-3-en-2-one
• Synonyms: 4-(3,5-dimethoxyanilino)-1,1,1-trifluorobut-3-en-2-one

Database IDs

• MDL Number: MFCD00661835
• PubChem SID: 162081861
• PubChem CID: 5709083

CALCULATED PROPERTIES

• Acid pKa: 15.676547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5234485
• LogD (pH = 7.4): 2.5234482
• Log P: 2.5234485
• Molar Refractivity: 64.7473 cm^3
• Polarizability: 23.125204 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true