2,2,2-trifluoro-1-(2,3,4,5-tetramethylphenyl)ethan-1-one

• ChemBase ID: 813109
• Molecular Formular: C12H13F3O
• Molecular Mass: 230.2262296
• Monoisotopic Mass: 230.0918497
• SMILES: C(C(=O)c1c(c(c(c(c1)C)C)C)C)(F)(F)F
• Canonical SMILES: Cc1cc(c(c(c1C)C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C12H13F3O/c1-6-5-10(11(16)12(13,14)15)9(4)8(3)7(6)2/h5H,1-4H3
• InChIKey: UFDHGEQYTVLOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(2,3,4,5-tetramethylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(2,3,4,5-tetramethylphenyl)ethanone
• Synonyms: 2',3',4',5'-TETRAMETHYL-2,2,2-TRIFLUOROACETOPHENONE

Database IDs

• CAS Number: 886371-40-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7169075
• LogD (pH = 7.4): 4.7169075
• Log P: 4.7169075
• Molar Refractivity: 57.6358 cm^3
• Polarizability: 20.386662 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%