2-chloro-1-{1-[3-chloro-4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 236899
• Molecular Formular: C15H13Cl2F2NO2
• Molecular Mass: 348.1720264
• Monoisotopic Mass: 347.02914046
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(c(OC(F)F)cc1)Cl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)Cl)OC(F)F)C
• InChI: InChI=1S/C15H13Cl2F2NO2/c1-8-5-11(13(21)7-16)9(2)20(8)10-3-4-14(12(17)6-10)22-15(18)19/h3-6,15H,7H2,1-2H3
• InChIKey: KOMWRPDTEHZNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06350976
• PubChem SID: 164292809
• PubChem CID: 2094132

CALCULATED PROPERTIES

• Acid pKa: 15.31977
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6099
• LogD (pH = 7.4): 3.6099
• Log P: 3.6099
• Molar Refractivity: 92.5427 cm^3
• Polarizability: 31.373444 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.829

Product Information

• Purity: 95%