methyl 2-[(3-fluorophenyl)amino]acetate

• ChemBase ID: 286111
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(=O)(CNc1cc(F)ccc1)OC
• Canonical SMILES: COC(=O)CNc1cccc(c1)F
• InChI: InChI=1S/C9H10FNO2/c1-13-9(12)6-11-8-4-2-3-7(10)5-8/h2-5,11H,6H2,1H3
• InChIKey: QFUUEIIFELYFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3-fluorophenyl)amino]acetate
• IUPAC Traditional name: methyl 2-[(3-fluorophenyl)amino]acetate
• Synonyms: methyl 2-[(3-fluorophenyl)amino]acetate

Database IDs

• MDL Number: MFCD11152955
• PubChem SID: 180671642
• PubChem CID: 18793954

CALCULATED PROPERTIES

• Acid pKa: 15.199693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2125804
• LogD (pH = 7.4): 1.212603
• Log P: 1.2126032
• Molar Refractivity: 47.3219 cm^3
• Polarizability: 17.479733 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.839

Product Information

• Purity: 95%