4-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 118060
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: c1(cc(c[nH]1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C11H8FNO2/c12-9-3-1-7(2-4-9)8-5-10(11(14)15)13-6-8/h1-6,13H,(H,14,15)
• InChIKey: AOEGVJNSAAVOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD16631895
• PubChem SID: 162091083
• PubChem CID: 45496734

CALCULATED PROPERTIES

• Acid pKa: 3.6058178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.53089595
• LogD (pH = 7.4): -0.92035913
• Log P: 2.4206412
• Molar Refractivity: 53.3031 cm^3
• Polarizability: 20.965843 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.628

Product Information

• Purity: 95+%