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

• ChemBase ID: 233437
• Molecular Formular: C15H14ClF2NO2
• Molecular Mass: 313.7269664
• Monoisotopic Mass: 313.06811281
• SMILES: c1(c(n(c(c1)C)c1ccc(OC(F)F)cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C15H14ClF2NO2/c1-9-7-13(14(20)8-16)10(2)19(9)11-3-5-12(6-4-11)21-15(17)18/h3-7,15H,8H2,1-2H3
• InChIKey: ICGCMBPKQRXGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03961619
• PubChem SID: 164289347
• PubChem CID: 2378274

CALCULATED PROPERTIES

• Acid pKa: 15.319804
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0919
• LogD (pH = 7.4): 3.0919
• Log P: 3.0919
• Molar Refractivity: 87.7379 cm^3
• Polarizability: 29.402903 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 4.303

Product Information

• Purity: 95%