ethyl 2-[(4-fluorophenyl)amino]acetate

• ChemBase ID: 232839
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: C(=O)(CNc1ccc(F)cc1)OCC
• Canonical SMILES: CCOC(=O)CNc1ccc(cc1)F
• InChI: InChI=1S/C10H12FNO2/c1-2-14-10(13)7-12-9-5-3-8(11)4-6-9/h3-6,12H,2,7H2,1H3
• InChIKey: GRCDHRQVZPLOIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-fluorophenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(4-fluorophenyl)amino]acetate
• Synonyms: ethyl [(4-fluorophenyl)amino]acetate

Database IDs

• CAS Number: 2521-99-5
• MDL Number: MFCD00176765
• PubChem SID: 164288749
• PubChem CID: 711751

CALCULATED PROPERTIES

• Acid pKa: 16.525528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5692372
• LogD (pH = 7.4): 1.569409
• Log P: 1.5694112
• Molar Refractivity: 52.0705 cm^3
• Polarizability: 19.305254 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.368

Product Information

• Purity: 95%