2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 257121
• Molecular Formular: C7H6F3NO2
• Molecular Mass: 193.1232496
• Monoisotopic Mass: 193.0350631
• SMILES: c1(cc([nH]c1C)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc([nH]c1C)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO2/c1-3-4(6(12)13)2-5(11-3)7(8,9)10/h2,11H,1H3,(H,12,13)
• InChIKey: FZYQYTJVKWEWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
• Synonyms: 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11505381
• PubChem SID: 164313031
• PubChem CID: 11769371

CALCULATED PROPERTIES

• Acid pKa: 3.3721824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.40602612
• LogD (pH = 7.4): -1.7016534
• Log P: 1.7081238
• Molar Refractivity: 39.0739 cm^3
• Polarizability: 13.660385 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.106

Product Information

• Purity: 95%