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

• ChemBase ID: 239832
• Molecular Formular: C15H15ClFNO
• Molecular Mass: 279.7371032
• Monoisotopic Mass: 279.08262001
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)Cc1ccc(F)cc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C15H15ClFNO/c1-10-7-14(15(19)8-16)11(2)18(10)9-12-3-5-13(17)6-4-12/h3-7H,8-9H2,1-2H3
• InChIKey: WYOAGEYXJGUMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358661
• PubChem SID: 164295742
• PubChem CID: 2517715

CALCULATED PROPERTIES

• Acid pKa: 15.355185
• 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: 28.156178 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.858

Product Information

• Purity: 95%