ethyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate

• ChemBase ID: 806937
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: c1(C(=O)OCC)ccc(cc1)[C@@H](C(F)(F)F)N
• Canonical SMILES: CCOC(=O)c1ccc(cc1)[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C11H12F3NO2/c1-2-17-10(16)8-5-3-7(4-6-8)9(15)11(12,13)14/h3-6,9H,2,15H2,1H3/t9-/m0/s1
• InChIKey: DQNXCZFKVCZAMA-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
• IUPAC Traditional name: ethyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
• Synonyms: 4-((S)-1-AMINO-2,2,2-TRIFLUORO-ETHYL)-BENZOIC ACID ETHYL ESTER

Database IDs

• CAS Number: 886369-03-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4072745
• LogD (pH = 7.4): 2.473253
• Log P: 2.4741626
• Molar Refractivity: 56.4256 cm^3
• Polarizability: 21.144377 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%