2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 251343
• Molecular Formular: C9H10F3NO2
• Molecular Mass: 221.1764096
• Monoisotopic Mass: 221.06636323
• SMILES: c1(c(n(c(c1)C)CC(F)(F)F)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)CC(F)(F)F)C
• InChI: InChI=1S/C9H10F3NO2/c1-5-3-7(8(14)15)6(2)13(5)4-9(10,11)12/h3H,4H2,1-2H3,(H,14,15)
• InChIKey: ZYOPSRRCTHKRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
• Synonyms: 2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07687080
• PubChem SID: 164307253
• PubChem CID: 7131705

CALCULATED PROPERTIES

• Acid pKa: 3.3904567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19191091
• LogD (pH = 7.4): -1.1167003
• Log P: 2.2886078
• Molar Refractivity: 48.7192 cm^3
• Polarizability: 17.071093 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.112

Product Information

• Purity: 95%