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

• ChemBase ID: 814260
• Molecular Formular: C6H4F3NO2
• Molecular Mass: 179.0966696
• Monoisotopic Mass: 179.01941303
• SMILES: [nH]1c(cc(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]cc(c1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO2/c7-6(8,9)3-1-4(5(11)12)10-2-3/h1-2,10H,(H,11,12)
• InChIKey: FZLYSJNODQYBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 149427-58-7

CALCULATED PROPERTIES

• Acid pKa: 3.5979285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.38879332
• LogD (pH = 7.4): -1.8351971
• Log P: 1.5085624
• Molar Refractivity: 33.9242 cm^3
• Polarizability: 11.97313 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%