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

• ChemBase ID: 54781
• Molecular Formular: C13H14F3NO3S
• Molecular Mass: 321.3153696
• Monoisotopic Mass: 321.06464897
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1c(sc2c1CCCC2)NC(=O)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO3S/c1-2-20-11(18)9-7-5-3-4-6-8(7)21-10(9)17-12(19)13(14,15)16/h2-6H2,1H3,(H,17,19)
• InChIKey: HLLYMVAOPJHCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00411677
• PubChem SID: 162059544
• PubChem CID: 736758

CALCULATED PROPERTIES

• Acid pKa: 8.815368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.884502
• LogD (pH = 7.4): 4.8691564
• Log P: 4.8847013
• Molar Refractivity: 72.3911 cm^3
• Polarizability: 26.21923 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.543

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%