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

• ChemBase ID: 124241
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(=O)(CNc1ccc(F)cc1)OC
• Canonical SMILES: COC(=O)CNc1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO2/c1-13-9(12)6-11-8-4-2-7(10)3-5-8/h2-5,11H,6H2,1H3
• InChIKey: ITMHKLSHUYPVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218594
• PubChem CID: 18792818

CALCULATED PROPERTIES

• Acid pKa: 16.526276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2124311
• LogD (pH = 7.4): 1.2126011
• Log P: 1.2126032
• Molar Refractivity: 47.3219 cm^3
• Polarizability: 17.47958 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true