4-fluoro-2-(4-fluorobenzoyl)aniline

• ChemBase ID: 117052
• Molecular Formular: C13H9F2NO
• Molecular Mass: 233.2134664
• Monoisotopic Mass: 233.06522035
• SMILES: c1(C(=O)c2ccc(cc2)F)c(ccc(c1)F)N
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1cc(F)ccc1N
• InChI: InChI=1S/C13H9F2NO/c14-9-3-1-8(2-4-9)13(17)11-7-10(15)5-6-12(11)16/h1-7H,16H2
• InChIKey: BSNFHXNLZZNMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20568215
• PubChem SID: 162101931
• PubChem CID: 13408103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5389497
• LogD (pH = 7.4): 3.5390751
• Log P: 3.5390768
• Molar Refractivity: 61.7667 cm^3
• Polarizability: 22.470785 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.09

Product Information

• Purity: 95%