ethyl 2-(5-acetyl-1-methyl-1H-pyrrol-2-yl)-2,2-difluoroacetate

• ChemBase ID: 286564
• Molecular Formular: C11H13F2NO3
• Molecular Mass: 245.2226264
• Monoisotopic Mass: 245.08634972
• SMILES: c1(C(C(=O)OCC)(F)F)n(c(cc1)C(=O)C)C
• Canonical SMILES: CCOC(=O)C(c1ccc(n1C)C(=O)C)(F)F
• InChI: InChI=1S/C11H13F2NO3/c1-4-17-10(16)11(12,13)9-6-5-8(7(2)15)14(9)3/h5-6H,4H2,1-3H3
• InChIKey: WTOZNLNQXBKBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-acetyl-1-methyl-1H-pyrrol-2-yl)-2,2-difluoroacetate
• IUPAC Traditional name: ethyl 2-(5-acetyl-1-methylpyrrol-2-yl)-2,2-difluoroacetate
• Synonyms: ethyl 2-(5-acetyl-1-methyl-1H-pyrrol-2-yl)-2,2-difluoroacetate

Database IDs

• MDL Number: MFCD22196696
• PubChem SID: 180672095
• PubChem CID: 53248253

CALCULATED PROPERTIES

• Acid pKa: 16.534395
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5829145
• LogD (pH = 7.4): 1.5829145
• Log P: 1.5829145
• Molar Refractivity: 56.8154 cm^3
• Polarizability: 21.300415 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%