2-[2-(3-fluorophenyl)acetamido]acetic acid

• ChemBase ID: 259881
• Molecular Formular: C10H10FNO3
• Molecular Mass: 211.1897032
• Monoisotopic Mass: 211.06447141
• SMILES: C(=O)(NCC(=O)O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCC(=O)O
• InChI: InChI=1S/C10H10FNO3/c11-8-3-1-2-7(4-8)5-9(13)12-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: SBXIZYFQDBHTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-fluorophenyl)acetamido]acetic acid
• IUPAC Traditional name: [2-(3-fluorophenyl)acetamido]acetic acid
• Synonyms: 2-[1-(3-fluorophenyl)acetamido]acetic acid

Database IDs

• MDL Number: MFCD09807218
• PubChem SID: 164315791
• PubChem CID: 20118852

CALCULATED PROPERTIES

• Acid pKa: 3.5578704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2875618
• LogD (pH = 7.4): -2.7088675
• Log P: 0.6484128
• Molar Refractivity: 50.3855 cm^3
• Polarizability: 19.206207 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%