1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 264402
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(c(cn(c1)Cc1ncccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cn(cc1C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C12H9F3N2O2/c13-12(14,15)10-7-17(6-9(10)11(18)19)5-8-3-1-2-4-16-8/h1-4,6-7H,5H2,(H,18,19)
• InChIKey: UFIALCJVWDFKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
• Synonyms: 1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD14705599
• PubChem SID: 164320312
• PubChem CID: 47002197

CALCULATED PROPERTIES

• Acid pKa: 3.4036076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48299313
• LogD (pH = 7.4): -0.90683025
• Log P: 1.0166762
• Molar Refractivity: 60.8769 cm^3
• Polarizability: 22.11094 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.321

Product Information

• Purity: 95%