2-chloro-1-[1-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 279892
• Molecular Formular: C14H12ClF2NO
• Molecular Mass: 283.7009864
• Monoisotopic Mass: 283.05754813
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(cc(c1)F)F
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C14H12ClF2NO/c1-8-3-13(14(19)7-15)9(2)18(8)12-5-10(16)4-11(17)6-12/h3-6H,7H2,1-2H3
• InChIKey: GKDYMAMSWFHOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445038
• PubChem SID: 164335802
• PubChem CID: 16228460

CALCULATED PROPERTIES

• Acid pKa: 15.319672
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7694
• LogD (pH = 7.4): 2.7694
• Log P: 2.7694
• Molar Refractivity: 81.6986 cm^3
• Polarizability: 26.791403 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.341

Product Information

• Purity: 95%