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

• ChemBase ID: 235508
• Molecular Formular: C15H12Cl2F3NO
• Molecular Mass: 350.1630896
• Monoisotopic Mass: 349.02480403
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)C(F)(F)F)Cl)C
• InChI: InChI=1S/C15H12Cl2F3NO/c1-8-5-11(14(22)7-16)9(2)21(8)10-3-4-13(17)12(6-10)15(18,19)20/h3-6H,7H2,1-2H3
• InChIKey: MZUMFPMUKCTKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01917523
• PubChem SID: 164291418
• PubChem CID: 1536921

CALCULATED PROPERTIES

• Acid pKa: 15.319795
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8912
• LogD (pH = 7.4): 3.8912
• Log P: 3.8912
• Molar Refractivity: 92.0443 cm^3
• Polarizability: 30.438585 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 5.267

Product Information

• Purity: 95%