methyl 3-(trifluoroacetamido)thiophene-2-carboxylate

• ChemBase ID: 289976
• Molecular Formular: C8H6F3NO3S
• Molecular Mass: 253.1983496
• Monoisotopic Mass: 253.00204872
• SMILES: O=C(c1c(NC(=O)C(F)(F)F)ccs1)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3S/c1-15-6(13)5-4(2-3-16-5)12-7(14)8(9,10)11/h2-3H,1H3,(H,12,14)
• InChIKey: CJNCTQZMIQZVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(trifluoroacetamido)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(trifluoroacetamido)thiophene-2-carboxylate
• Synonyms: Methyl 3-(2,2,2-trifluoroacetamido)thiophene-2-carboxylate

Database IDs

• CAS Number: 79128-68-0
• PubChem SID: 180675507
• PubChem CID: 2805185

CALCULATED PROPERTIES

• Acid pKa: 9.596521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.90961
• LogD (pH = 7.4): 2.9070272
• Log P: 2.9096432
• Molar Refractivity: 50.8464 cm^3
• Polarizability: 18.139244 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%