2-amino-1-(4-fluorophenyl)ethan-1-one hydrobromide

• ChemBase ID: 240114
• Molecular Formular: C8H9BrFNO
• Molecular Mass: 234.0655632
• Monoisotopic Mass: 232.98515413
• SMILES: C(=O)(c1ccc(cc1)F)CN.Br
• Canonical SMILES: NCC(=O)c1ccc(cc1)F.Br
• InChI: InChI=1S/C8H8FNO.BrH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
• InChIKey: SDBWPQMLZZICAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-fluorophenyl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-amino-1-(4-fluorophenyl)ethanone hydrobromide
• Synonyms: 2-amino-1-(4-fluorophenyl)ethan-1-one hydrobromide

Database IDs

• MDL Number: MFCD01419795
• PubChem SID: 164296024
• PubChem CID: 16463305

CALCULATED PROPERTIES

• Acid pKa: 18.322128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0416417
• LogD (pH = 7.4): 0.49159598
• Log P: 0.7494654
• Molar Refractivity: 40.0369 cm^3
• Polarizability: 15.260062 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.754

Product Information

• Purity: 95%