2,2,2-trifluoro-1-[4-(propan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 813447
• Molecular Formular: C11H11F3O
• Molecular Mass: 216.1996496
• Monoisotopic Mass: 216.07619963
• SMILES: C(C(=O)c1ccc(cc1)C(C)C)(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)C(=O)C(F)(F)F)C
• InChI: InChI=1S/C11H11F3O/c1-7(2)8-3-5-9(6-4-8)10(15)11(12,13)14/h3-7H,1-2H3
• InChIKey: JXAARZPBEHNXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[4-(propan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-isopropylphenyl)ethanone
• Synonyms: 4'-ISO-PROPYL-2,2,2-TRIFLUOROACETOPHENONE

Database IDs

• CAS Number: 124211-72-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.908231
• LogD (pH = 7.4): 3.908231
• Log P: 3.908231
• Molar Refractivity: 51.6618 cm^3
• Polarizability: 18.786066 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%