ethyl 1-methyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 803101
• Molecular Formular: C9H10F3NO2
• Molecular Mass: 221.1764096
• Monoisotopic Mass: 221.06636323
• SMILES: n1(c(cc(c1)C(F)(F)F)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(cn1C)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO2/c1-3-15-8(14)7-4-6(5-13(7)2)9(10,11)12/h4-5H,3H2,1-2H3
• InChIKey: NEJCJPHEKFJLKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-4-(trifluoromethyl)pyrrole-2-carboxylate
• Synonyms: ETHYL 1-METHYL-4-(TRIFLUOROMETHYL)-1H-PYRROLE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4349406
• LogD (pH = 7.4): 2.4349406
• Log P: 2.4349406
• Molar Refractivity: 48.3386 cm^3
• Polarizability: 17.408848 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%