1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 35256
• Molecular Formular: C14H14FNO2
• Molecular Mass: 247.2648632
• Monoisotopic Mass: 247.10085691
• SMILES: c1(c(n(c(c1)C)Cc1ccc(F)cc1)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C14H14FNO2/c1-9-7-13(14(17)18)10(2)16(9)8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: GSDMGAGFDOQHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(4-Fluorobenzyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07800637
• PubChem SID: 160998563
• PubChem CID: 5311555

CALCULATED PROPERTIES

• Acid pKa: 3.390697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1042194
• LogD (pH = 7.4): -0.2045617
• Log P: 3.2006867
• Molar Refractivity: 68.0981 cm^3
• Polarizability: 24.931076 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false