1-(4-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one

• ChemBase ID: 268381
• Molecular Formular: C13H16BrFO
• Molecular Mass: 287.1679432
• Monoisotopic Mass: 286.03685535
• SMILES: c1(cc(ccc1CCC(=O)C(C)(C)C)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)CCC(=O)C(C)(C)C
• InChI: InChI=1S/C13H16BrFO/c1-13(2,3)12(16)7-5-9-4-6-10(14)8-11(9)15/h4,6,8H,5,7H2,1-3H3
• InChIKey: FVAJTNSLFJMZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
• IUPAC Traditional name: 1-(4-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
• Synonyms: 1-(4-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one

Database IDs

• MDL Number: MFCD12170236
• PubChem SID: 164324291
• PubChem CID: 43438811

CALCULATED PROPERTIES

• Acid pKa: 19.40827
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0961795
• LogD (pH = 7.4): 5.0961795
• Log P: 5.0961795
• Molar Refractivity: 67.0593 cm^3
• Polarizability: 25.756775 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.352

Product Information

• Purity: 95%