ethyl 2-{[4-(trifluoromethoxy)phenyl]amino}acetate

• ChemBase ID: 96342
• Molecular Formular: C11H12F3NO3
• Molecular Mass: 263.2130896
• Monoisotopic Mass: 263.07692791
• SMILES: O(c1ccc(cc1)NCC(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)CNc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H12F3NO3/c1-2-17-10(16)7-15-8-3-5-9(6-4-8)18-11(12,13)14/h3-6,15H,2,7H2,1H3
• InChIKey: FNHJUHOZXLJSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[4-(trifluoromethoxy)phenyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[4-(trifluoromethoxy)phenyl]amino}acetate
• Synonyms: Ethyl 2-[4-(trifluoromethoxy)anilino]acetate; Ethyl {[4-(trifluoromethoxy)phenyl]amino}acetate; ethyl 2-[4-(trifluoromethoxy)anilino]acetate

Database IDs

• CAS Number: 306935-79-5
• MDL Number: MFCD00176763
• PubChem SID: 162082991
• PubChem CID: 2733017

CALCULATED PROPERTIES

• Acid pKa: 17.105425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8572147
• LogD (pH = 7.4): 2.8578131
• Log P: 2.8578207
• Molar Refractivity: 54.9244 cm^3
• Polarizability: 21.601078 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%