3-(4-fluorophenyl)-3-methylbutan-2-one

• ChemBase ID: 276124
• Molecular Formular: C11H13FO
• Molecular Mass: 180.2187232
• Monoisotopic Mass: 180.09504326
• SMILES: C(C(=O)C)(c1ccc(cc1)F)(C)C
• Canonical SMILES: CC(=O)C(c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C11H13FO/c1-8(13)11(2,3)9-4-6-10(12)7-5-9/h4-7H,1-3H3
• InChIKey: PJEFKCZOMFPUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-methylbutan-2-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-methylbutan-2-one
• Synonyms: 3-(4-fluorophenyl)-3-methylbutan-2-one

Database IDs

• MDL Number: MFCD09904319
• PubChem SID: 164332034
• PubChem CID: 19825870

CALCULATED PROPERTIES

• Acid pKa: 19.039827
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1823223
• LogD (pH = 7.4): 3.1823223
• Log P: 3.1823223
• Molar Refractivity: 50.2086 cm^3
• Polarizability: 19.25611 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.281

Product Information

• Purity: 95%