ethyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate

• ChemBase ID: 96779
• Molecular Formular: C12H9F3O2S
• Molecular Mass: 274.2588696
• Monoisotopic Mass: 274.02753519
• SMILES: s1c2ccccc2c(c1C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc2c(c1C(F)(F)F)cccc2
• InChI: InChI=1S/C12H9F3O2S/c1-2-17-11(16)10-9(12(13,14)15)7-5-3-4-6-8(7)18-10/h3-6H,2H2,1H3
• InChIKey: IZIORUJPSGLHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate
• Synonyms: Ethyl 3-(trifluoromethyl)benzo[b]thiophene-2-carboxylate

Database IDs

• PubChem SID: 162104938
• PubChem CID: 26985714

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2198434
• LogD (pH = 7.4): 4.2198434
• Log P: 4.2198434
• Molar Refractivity: 61.9298 cm^3
• Polarizability: 23.907257 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant