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

• ChemBase ID: 96500
• Molecular Formular: C12H7Cl3FNO
• Molecular Mass: 306.5474832
• Monoisotopic Mass: 304.95772511
• SMILES: n1(c2ccc(cc2)F)c(ccc1)C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: Fc1ccc(cc1)n1cccc1C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C12H7Cl3FNO/c13-12(14,15)11(18)10-2-1-7-17(10)9-5-3-8(16)4-6-9/h1-7H
• InChIKey: AGVJTFFINQJEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01764768
• PubChem SID: 162083149
• PubChem CID: 2781613

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4445
• LogD (pH = 7.4): 3.4445
• Log P: 3.4445
• Molar Refractivity: 81.8217 cm^3
• Polarizability: 27.348974 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true