ethyl 4-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase ID: 803105
• Molecular Formular: C8H7F3O2S
• Molecular Mass: 224.2001896
• Monoisotopic Mass: 224.01188512
• SMILES: s1c(cc(c1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3O2S/c1-2-13-7(12)6-3-5(4-14-6)8(9,10)11/h3-4H,2H2,1H3
• InChIKey: IFFPDAKXERAUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-(trifluoromethyl)thiophene-2-carboxylate
• Synonyms: ETHYL 4-(TRIFLUOROMETHYL)THIOPHENE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1242607
• LogD (pH = 7.4): 3.1242607
• Log P: 3.1242607
• Molar Refractivity: 45.6955 cm^3
• Polarizability: 16.728619 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%