3-[4-(methoxycarbonyl)phenyl]-3-(trifluoroacetamido)propanoic acid

• ChemBase ID: 41167
• Molecular Formular: C13H12F3NO5
• Molecular Mass: 319.2332896
• Monoisotopic Mass: 319.06675715
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(C(=O)OC)cc1)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)C(NC(=O)C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C13H12F3NO5/c1-22-11(20)8-4-2-7(3-5-8)9(6-10(18)19)17-12(21)13(14,15)16/h2-5,9H,6H2,1H3,(H,17,21)(H,18,19)
• InChIKey: NNFXBAVWSASERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methoxycarbonyl)phenyl]-3-(trifluoroacetamido)propanoic acid
• IUPAC Traditional name: 3-[4-(methoxycarbonyl)phenyl]-3-(trifluoroacetamido)propanoic acid
• Synonyms: 3-[4-(Methoxycarbonyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

Database IDs

• CAS Number: 886360-56-1
• MDL Number: MFCD03791204
• PubChem SID: 162045930
• PubChem CID: 2783027

CALCULATED PROPERTIES

• Acid pKa: 3.8207495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06633739
• LogD (pH = 7.4): -2.2370756
• Log P: 1.8284296
• Molar Refractivity: 67.4649 cm^3
• Polarizability: 25.346277 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 173 °C; 170-173°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%