2,2,2-trichloro-1-[1-(4-chlorophenyl)-1H-pyrrol-2-yl]ethan-1-one

• ChemBase ID: 86170
• Molecular Formular: C12H7Cl4NO
• Molecular Mass: 323.00208
• Monoisotopic Mass: 320.92817457
• SMILES: n1(c2ccc(cc2)Cl)c(ccc1)C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)n1cccc1C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C12H7Cl4NO/c13-8-3-5-9(6-4-8)17-7-1-2-10(17)11(18)12(14,15)16/h1-7H
• InChIKey: LCYLKCKQRRDVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-[1-(4-chlorophenyl)-1H-pyrrol-2-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-[1-(4-chlorophenyl)pyrrol-2-yl]ethanone
• Synonyms: 2,2,2-trichloro-1-[1-(4-chlorophenyl)-1H-pyrrol-2-yl]ethan-1-one

Database IDs

• MDL Number: MFCD00275574
• PubChem SID: 162073286
• PubChem CID: 2797825

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.823
• LogD (pH = 7.4): 3.823
• Log P: 3.823
• Molar Refractivity: 86.4101 cm^3
• Polarizability: 29.50681 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true