tert-butyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 802378
• Molecular Formular: C10H12F3NO2
• Molecular Mass: 235.2029896
• Monoisotopic Mass: 235.08201329
• SMILES: [nH]1cc(c(c1)C(F)(F)F)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1c[nH]cc1C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H12F3NO2/c1-9(2,3)16-8(15)6-4-14-5-7(6)10(11,12)13/h4-5,14H,1-3H3
• InChIKey: UYMYBXGDIXBFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: tert-butyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
• Synonyms: TERT-BUTYL 4-(TRIFLUOROMETHYL)-1H-PYRROLE-3-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 12.015309
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.988415
• LogD (pH = 7.4): 2.9884045
• Log P: 2.988415
• Molar Refractivity: 52.6214 cm^3
• Polarizability: 19.266897 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%