4-chloro-2-(4-fluorobenzoyl)aniline

• ChemBase ID: 114681
• Molecular Formular: C13H9ClFNO
• Molecular Mass: 249.6680632
• Monoisotopic Mass: 249.03566981
• SMILES: c1(C(=O)c2ccc(cc2)F)c(ccc(c1)Cl)N
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1cc(Cl)ccc1N
• InChI: InChI=1S/C13H9ClFNO/c14-9-3-6-12(16)11(7-9)13(17)8-1-4-10(15)5-2-8/h1-7H,16H2
• InChIKey: OYBRKOIWKRMOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-fluorobenzoyl)aniline
• IUPAC Traditional name: 4-chloro-2-(4-fluorobenzoyl)aniline
• Synonyms: (2-amino-5-chlorophenyl)(4-fluorophenyl)methanone

Database IDs

• MDL Number: MFCD07780289
• PubChem SID: 162099645
• PubChem CID: 10955955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0003533
• LogD (pH = 7.4): 4.0004187
• Log P: 4.0004196
• Molar Refractivity: 66.3551 cm^3
• Polarizability: 24.647749 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.529

Product Information

• Purity: 95%