2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 113471
• Molecular Formular: C14H12Cl2FNO
• Molecular Mass: 300.1555832
• Monoisotopic Mass: 299.02799759
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C14H12Cl2FNO/c1-8-5-11(14(19)7-15)9(2)18(8)10-3-4-13(17)12(16)6-10/h3-6H,7H2,1-2H3
• InChIKey: XHERGMMKGRYSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

Database IDs

• CAS Number: 315710-83-9
• MDL Number: MFCD02330379
• PubChem SID: 162098396
• PubChem CID: 705252

CALCULATED PROPERTIES

• Acid pKa: 15.31977
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1479
• LogD (pH = 7.4): 3.1479
• Log P: 3.1479
• Molar Refractivity: 86.287 cm^3
• Polarizability: 28.995958 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Partition Coefficient: 4.499
• Hydrophobicity(logP): 4.711

Product Information

• Purity: 95%; 95+%