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

• ChemBase ID: 42139
• Molecular Formular: C13H7Cl3FNO2
• Molecular Mass: 334.5575832
• Monoisotopic Mass: 332.95263973
• SMILES: c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C13H7Cl3FNO2/c14-13(15,16)12(20)10-5-8(6-18-10)11(19)7-1-3-9(17)4-2-7/h1-6,18H
• InChIKey: DSGDPASOJJFYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone
• Synonyms: 2,2,2-Trichloro-1-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-1-ethanone; 1-[4-(4-Fluorobenzoyl)-1H-pyrrol-2-yl]-2,2,2-trichloroethan-1-one; 4-(4-Fluorobenzoyl)-2-(trichloroacetyl)-1H-pyrrole

Database IDs

• MDL Number: MFCD03001281
• PubChem SID: 162046902
• PubChem CID: 2783062

CALCULATED PROPERTIES

• Acid pKa: 10.269201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8852148
• LogD (pH = 7.4): 3.8846574
• Log P: 3.885222
• Molar Refractivity: 77.4036 cm^3
• Polarizability: 28.835035 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%