methyl 2-(trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 34480
• Molecular Formular: C12H12F3NO3S
• Molecular Mass: 307.2887896
• Monoisotopic Mass: 307.04899891
• SMILES: c12CCCCc1c(c(s2)NC(=O)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1c(sc2c1CCCC2)NC(=O)C(F)(F)F
• InChI: InChI=1S/C12H12F3NO3S/c1-19-10(17)8-6-4-2-3-5-7(6)20-9(8)16-11(18)12(13,14)15/h2-5H2,1H3,(H,16,18)
• InChIKey: AUBUTUXRWIGHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Methyl 2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00416258
• PubChem SID: 160997787
• PubChem CID: 677109

CALCULATED PROPERTIES

• Acid pKa: 8.815778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5276937
• LogD (pH = 7.4): 4.5123625
• Log P: 4.5278935
• Molar Refractivity: 67.6425 cm^3
• Polarizability: 24.430183 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false