ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate

• ChemBase ID: 807151
• Molecular Formular: C9H10F3NO3
• Molecular Mass: 237.1758096
• Monoisotopic Mass: 237.06127785
• SMILES: o1c(ccc1[C@@H](C(F)(F)F)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C9H10F3NO3/c1-2-15-8(14)6-4-3-5(16-6)7(13)9(10,11)12/h3-4,7H,2,13H2,1H3/t7-/m0/s1
• InChIKey: GHTHTECXLLWAKQ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate
• Synonyms: 5-((S)-1-AMINO-2,2,2-TRIFLUORO-ETHYL)-FURAN-2-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.44906
• LogD (pH = 7.4): 1.4543425
• Log P: 1.4544102
• Molar Refractivity: 48.694 cm^3
• Polarizability: 18.278723 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%