2-bromo-N-[4-chloro-2-(2-fluorobenzoyl)phenyl](1-13C)acetamide

• ChemBase ID: 169096
• Molecular Formular: C15H10BrClFNO2
• Molecular Mass: 371.59345804
• Monoisotopic Mass: 369.9601013
• SMILES: c1(ccc(cc1C(=O)c1ccccc1F)Cl)N[13C](=O)CBr
• Canonical SMILES: BrC[13C](=O)Nc1ccc(cc1C(=O)c1ccccc1F)Cl
• InChI: InChI=1S/C15H10BrClFNO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)/i14+1
• InChIKey: WUZSFIKFFXBHMB-UJKGMGNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-chloro-2-(2-fluorobenzoyl)phenyl](1-^1^3C)acetamide
• IUPAC Traditional name: 2-bromo-N-[4-chloro-2-(2-fluorobenzoyl)phenyl](1-^1^3C)acetamide
• Synonyms: 2-Bromo-N-[4-chloro-2-(2-fluorobenzoyl)phenyl]acetamide-13C; 2-Bromoacetamido-5-chloro-2'-fluorobenzophenone-13C; 5-Chloro-2-(bromoacetylamino)-2'-fluorobenzophenon-13C; N-[2-(2-Fluorophenyl)-4-chlorophenyl-2-bromoacetamide-13C1

Database IDs

• CAS Number: 1189420-49-2
• PubChem SID: 162263228
• PubChem CID: 45039271

CALCULATED PROPERTIES

• Acid pKa: 12.344096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.789895
• LogD (pH = 7.4): 4.7898903
• Log P: 4.789895
• Molar Refractivity: 84.2544 cm^3
• Polarizability: 31.249037 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Solid