1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 254011
• Molecular Formular: C13H12FNO2
• Molecular Mass: 233.2382832
• Monoisotopic Mass: 233.08520685
• SMILES: c1(c(n(c(c1)C)c1c(F)cccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1ccccc1F)C
• InChI: InChI=1S/C13H12FNO2/c1-8-7-10(13(16)17)9(2)15(8)12-6-4-3-5-11(12)14/h3-7H,1-2H3,(H,16,17)
• InChIKey: AZLZPSZPXDJCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444945
• PubChem SID: 164309921
• PubChem CID: 16228377

CALCULATED PROPERTIES

• Acid pKa: 3.3850143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13953377
• LogD (pH = 7.4): -1.269462
• Log P: 2.2462
• Molar Refractivity: 73.5824 cm^3
• Polarizability: 23.837595 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.869

Product Information

• Purity: 95%