4-bromo-2-(2-fluorobenzoyl)aniline

• ChemBase ID: 94286
• Molecular Formular: C13H9BrFNO
• Molecular Mass: 294.1190632
• Monoisotopic Mass: 292.98515413
• SMILES: O=C(c1c(ccc(c1)Br)N)c1ccccc1F
• Canonical SMILES: Brc1ccc(c(c1)C(=O)c1ccccc1F)N
• InChI: InChI=1S/C13H9BrFNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2
• InChIKey: XCOKDXNGCQXFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(2-fluorobenzoyl)aniline
• IUPAC Traditional name: 4-bromo-2-(2-fluorobenzoyl)aniline
• Synonyms: 2-Amino-5-bromo-2'-fluoro benzophenone; 2-Amino-5-bromo-2'-fluorobenzophenone; (2-Amino-5-bromophenyl)(2-fluorophenyl)Methanone; 2-Amino-2'-fluoro-5-bromobenzophenone; 2-Amino-5-bromo-2'-fluorobenzophenone

Database IDs

• CAS Number: 1479-58-9
• MDL Number: MFCD00038380
• PubChem SID: 162080940
• PubChem CID: 73865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.165019
• LogD (pH = 7.4): 4.1651263
• Log P: 4.1651273
• Molar Refractivity: 69.1731 cm^3
• Polarizability: 25.59877 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C; 100-104°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A609625

Intermeidate in the preparation of many GABA modulators

REFERENCES

• Stafford, J., et al.: Bioorg. Med. Chem. Lett., 12, 3215 (2002)
• Fadeyi, O., et al.: Bioorg. Med. Chem. Lett., 18, 4172 (2002)