2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one

• ChemBase ID: 268563
• Molecular Formular: C11H11F3O
• Molecular Mass: 216.1996496
• Monoisotopic Mass: 216.07619963
• SMILES: C(c1cc(C(=O)C(C)C)ccc1)(F)(F)F
• Canonical SMILES: CC(C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C11H11F3O/c1-7(2)10(15)8-4-3-5-9(6-8)11(12,13)14/h3-7H,1-2H3
• InChIKey: OSZRQYTWONOZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one
• IUPAC Traditional name: 2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one
• Synonyms: 2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one

Database IDs

• MDL Number: MFCD00458543
• PubChem SID: 164324473
• PubChem CID: 4498085

CALCULATED PROPERTIES

• Acid pKa: 17.075943
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6522639
• LogD (pH = 7.4): 3.6522639
• Log P: 3.6522639
• Molar Refractivity: 51.6359 cm^3
• Polarizability: 18.845463 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.434

Product Information

• Purity: 95%