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

• ChemBase ID: 235537
• Molecular Formular: C15H13ClF3NO2
• Molecular Mass: 331.7174296
• Monoisotopic Mass: 331.058691
• SMILES: c1(c(n(c(c1)C)c1ccc(OC(F)(F)F)cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C15H13ClF3NO2/c1-9-7-13(14(21)8-16)10(2)20(9)11-3-5-12(6-4-11)22-15(17,18)19/h3-7H,8H2,1-2H3
• InChIKey: UQVBEDXCYXVVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06340100
• PubChem SID: 164291447
• PubChem CID: 2125348

CALCULATED PROPERTIES

• Acid pKa: 15.319804
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1729
• LogD (pH = 7.4): 4.1729
• Log P: 4.1729
• Molar Refractivity: 84.3361 cm^3
• Polarizability: 29.23503 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 4.966

Product Information

• Purity: 95%