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

• ChemBase ID: 233475
• Molecular Formular: C16H17ClFNO
• Molecular Mass: 293.7636832
• Monoisotopic Mass: 293.09827007
• SMILES: c1(c(n(c(c1)C)CCc1ccc(F)cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C16H17ClFNO/c1-11-9-15(16(20)10-17)12(2)19(11)8-7-13-3-5-14(18)6-4-13/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: HNAVZTPPCSBHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04606908
• PubChem SID: 164289385
• PubChem CID: 2442137

CALCULATED PROPERTIES

• Acid pKa: 15.358815
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9267561
• LogD (pH = 7.4): 3.9267561
• Log P: 3.9267561
• Molar Refractivity: 80.7529 cm^3
• Polarizability: 29.915459 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.187

Product Information

• Purity: 95%