1-(4-tert-butylphenyl)-4,4,4-trifluorobutane-1,3-dione

• ChemBase ID: 122149
• Molecular Formular: C14H15F3O2
• Molecular Mass: 272.2629096
• Monoisotopic Mass: 272.10241438
• SMILES: C(C(=O)CC(=O)c1ccc(C(C)(C)C)cc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H15F3O2/c1-13(2,3)10-6-4-9(5-7-10)11(18)8-12(19)14(15,16)17/h4-7H,8H2,1-3H3
• InChIKey: UROAUAWOKMUVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-4,4,4-trifluorobutane-1,3-dione
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-4,4,4-trifluorobutane-1,3-dione
• Synonyms: 1-(4-(tert-butyl)phenyl)-4,4,4-trifluorobutane-1,3-dione

Database IDs

• PubChem SID: 162216502
• PubChem CID: 16394820

CALCULATED PROPERTIES

• Acid pKa: 7.7979126
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.427952
• LogD (pH = 7.4): 4.28411
• Log P: 4.4301324
• Molar Refractivity: 66.0321 cm^3
• Polarizability: 24.390696 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true