1-(4-fluorophenyl)-3,3-dimethylbutan-1-one

• ChemBase ID: 275241
• Molecular Formular: C12H15FO
• Molecular Mass: 194.2453032
• Monoisotopic Mass: 194.11069332
• SMILES: C(=O)(c1ccc(cc1)F)CC(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)F)CC(C)(C)C
• InChI: InChI=1S/C12H15FO/c1-12(2,3)8-11(14)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
• InChIKey: WTIVJNOMENQSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3,3-dimethylbutan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3,3-dimethylbutan-1-one
• Synonyms: 1-(4-fluorophenyl)-3,3-dimethylbutan-1-one

Database IDs

• MDL Number: MFCD03841093
• PubChem SID: 164331151
• PubChem CID: 24723990

CALCULATED PROPERTIES

• Acid pKa: 18.502771
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.405766
• LogD (pH = 7.4): 3.405766
• Log P: 3.405766
• Molar Refractivity: 54.9288 cm^3
• Polarizability: 21.077047 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.656

Product Information

• Purity: 95%