2-(5-acetyl-1H-pyrrol-2-yl)-2,2-difluoroacetic acid

• ChemBase ID: 237175
• Molecular Formular: C8H7F2NO3
• Molecular Mass: 203.1428864
• Monoisotopic Mass: 203.03939953
• SMILES: C(c1[nH]c(cc1)C(=O)C)(C(=O)O)(F)F
• Canonical SMILES: CC(=O)c1ccc([nH]1)C(C(=O)O)(F)F
• InChI: InChI=1S/C8H7F2NO3/c1-4(12)5-2-3-6(11-5)8(9,10)7(13)14/h2-3,11H,1H3,(H,13,14)
• InChIKey: BFEIDMKODKXIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetyl-1H-pyrrol-2-yl)-2,2-difluoroacetic acid
• IUPAC Traditional name: (5-acetyl-1H-pyrrol-2-yl)difluoroacetic acid
• Synonyms: 2-(5-acetyl-1H-pyrrol-2-yl)-2,2-difluoroacetic acid

Database IDs

• MDL Number: MFCD22369903
• PubChem SID: 164293085
• PubChem CID: 71755882

CALCULATED PROPERTIES

• Molar Refractivity: 42.401 cm^3
• Polarizability: 15.76605 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.650261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9113683
• LogD (pH = 7.4): -2.6475537
• Log P: 0.8565364

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%