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

• ChemBase ID: 31414
• Molecular Formular: C15H15ClFNO
• Molecular Mass: 279.7371032
• Monoisotopic Mass: 279.08262001
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)Cc1c(F)cccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)Cc1ccccc1F)C
• InChI: InChI=1S/C15H15ClFNO/c1-10-7-13(15(19)8-16)11(2)18(10)9-12-5-3-4-6-14(12)17/h3-7H,8-9H2,1-2H3
• InChIKey: ZPQMZYHCDHCEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{1-[(2-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl}ethanone
• Synonyms: 2-Chloro-1-[1-(2-fluoro-benzyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone

Database IDs

• MDL Number: MFCD07401706
• PubChem SID: 160994721
• PubChem CID: 6498139

CALCULATED PROPERTIES

• Acid pKa: 15.355117
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6380951
• LogD (pH = 7.4): 3.638095
• Log P: 3.6380951
• Molar Refractivity: 75.9979 cm^3
• Polarizability: 28.15787 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false