ethyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase ID: 96420
• Molecular Formular: C14H11F3O2S
• Molecular Mass: 300.2961496
• Monoisotopic Mass: 300.04318525
• SMILES: s1c(c(c2ccccc2)cc1C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H11F3O2S/c1-2-19-13(18)11-8-10(9-6-4-3-5-7-9)12(20-11)14(15,16)17/h3-8H,2H2,1H3
• InChIKey: JXIKQBGRJBKOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• Synonyms: Ethyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00113544
• PubChem SID: 162083069
• PubChem CID: 2781475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9039254
• LogD (pH = 7.4): 4.9039254
• Log P: 4.9039254
• Molar Refractivity: 70.6158 cm^3
• Polarizability: 27.280458 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true