2-{[(4-fluorophenyl)methyl](methyl)amino}acetic acid

• ChemBase ID: 306553
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: C(=O)(CN(Cc1ccc(F)cc1)C)O
• Canonical SMILES: CN(Cc1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C10H12FNO2/c1-12(7-10(13)14)6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: SVIUKAFPEDJVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl](methyl)amino}acetic acid
• IUPAC Traditional name: {[(4-fluorophenyl)methyl](methyl)amino}acetic acid
• Synonyms: N-(4-fluorobenzyl)-N-methylglycine

Database IDs

• CAS Number: 947013-86-7
• MDL Number: MFCD11048478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.193921
• LogD (pH = 7.4): -1.2006743
• Log P: -1.1939101
• Molar Refractivity: 50.9017 cm^3
• Polarizability: 19.426998 Å^3
• Polar Surface Area: 40.54 Å^2