methyl 3-phenyl-2-(trifluoroacetamido)propanoate

• ChemBase ID: 132336
• Molecular Formular: C12H12F3NO3
• Molecular Mass: 275.2237896
• Monoisotopic Mass: 275.07692791
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C12H12F3NO3/c1-19-10(17)9(16-11(18)12(13,14)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)
• InChIKey: ZYMGRJXIRUWDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-phenyl-2-(trifluoroacetamido)propanoate
• IUPAC Traditional name: methyl 3-phenyl-2-(trifluoroacetamido)propanoate
• Synonyms: N-Trifluoroacetyl-L-phenylalanine methyl ester

Database IDs

• CAS Number: 23635-30-5
• MDL Number: MFCD00056335
• PubChem SID: 162226613; 24900250
• PubChem CID: 530309

CALCULATED PROPERTIES

• Acid pKa: 5.2835507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8267955
• LogD (pH = 7.4): 1.2566218
• Log P: 2.1746843
• Molar Refractivity: 60.3394 cm^3
• Polarizability: 22.8174 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~98% (TLC)