1-methyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 814261
• Molecular Formular: C7H6F3NO2
• Molecular Mass: 193.1232496
• Monoisotopic Mass: 193.0350631
• SMILES: n1(c(cc(c1)C(F)(F)F)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(cn1C)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO2/c1-11-3-4(7(8,9)10)2-5(11)6(12)13/h2-3H,1H3,(H,12,13)
• InChIKey: COPKUWWKWATCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196157-55-7

CALCULATED PROPERTIES

• Acid pKa: 3.3851857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3694948
• LogD (pH = 7.4): -1.6743741
• Log P: 1.7322385
• Molar Refractivity: 38.8209 cm^3
• Polarizability: 13.654882 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%