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

• ChemBase ID: 242882
• Molecular Formular: C9H9F2NO3
• Molecular Mass: 217.1694664
• Monoisotopic Mass: 217.05504959
• SMILES: c1(C(C(=O)O)(F)F)n(c(cc1)C(=O)C)C
• Canonical SMILES: CC(=O)c1ccc(n1C)C(C(=O)O)(F)F
• InChI: InChI=1S/C9H9F2NO3/c1-5(13)6-3-4-7(12(6)2)9(10,11)8(14)15/h3-4H,1-2H3,(H,14,15)
• InChIKey: PDVMWMNGLMCODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578531
• PubChem SID: 164298792
• PubChem CID: 71757099

CALCULATED PROPERTIES

• Acid pKa: 2.7918243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5677726
• LogD (pH = 7.4): -2.4144673
• Log P: 1.0802125
• Molar Refractivity: 47.2977 cm^3
• Polarizability: 17.480684 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%