ethyl 2-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylthiophene-3-carboxylate

• ChemBase ID: 229565
• Molecular Formular: C16H13F6NO3S
• Molecular Mass: 413.3347392
• Monoisotopic Mass: 413.0520336
• SMILES: c1(C(C(F)(F)F)(C(F)(F)F)O)c(c(c(s1)N)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccccc1)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C16H13F6NO3S/c1-2-26-13(24)10-9(8-6-4-3-5-7-8)11(27-12(10)23)14(25,15(17,18)19)16(20,21)22/h3-7,25H,2,23H2,1H3
• InChIKey: KZVGTJDPVJHJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylthiophene-3-carboxylate
• Synonyms: 2-Amino-4-phenyl-5-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD02695114
• PubChem SID: 164285475
• PubChem CID: 2320755

CALCULATED PROPERTIES

• Acid pKa: 7.263107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.999664
• LogD (pH = 7.4): 4.632834
• Log P: 5.007086
• Molar Refractivity: 85.9942 cm^3
• Polarizability: 32.398067 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%