2-(4-fluorobenzoyl)aniline

• ChemBase ID: 94292
• Molecular Formular: C13H10FNO
• Molecular Mass: 215.2230032
• Monoisotopic Mass: 215.07464217
• SMILES: O=C(c1ccc(cc1)F)c1c(cccc1)N
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1ccccc1N
• InChI: InChI=1S/C13H10FNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,15H2
• InChIKey: FFFXIQFESQNINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzoyl)aniline
• IUPAC Traditional name: 2-(4-fluorobenzoyl)aniline
• Synonyms: (2-Aminophenyl)(4-fluorophenyl)methanone; 2-Aminophenyl 4-Fluorophenyl Ketone; o-(p-Fluorobenzoyl)aniline; 2-Amino-4'-fluorobenzophenone

Database IDs

• CAS Number: 3800-06-4
• MDL Number: MFCD06658166
• PubChem SID: 162080946
• PubChem CID: 9837287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3960571
• LogD (pH = 7.4): 3.396371
• Log P: 3.396375
• Molar Refractivity: 61.5503 cm^3
• Polarizability: 22.765388 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 122-128°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - A609635

An intermediate in the preparation of the anticholesteremic Pitavastatin.

REFERENCES

• Suzuki, M., et al.: Bioorg. Med. Chem., 9, 2727 (2001)
• Peifer, C., et al.: J. Med. Chem., 50, 1213 (2001)