2-(benzylamino)-2-(2-fluorophenyl)acetic acid

• ChemBase ID: 94643
• Molecular Formular: C15H14FNO2
• Molecular Mass: 259.2755632
• Monoisotopic Mass: 259.10085691
• SMILES: Fc1c(cccc1)C(NCc1ccccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1C(C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C15H14FNO2/c16-13-9-5-4-8-12(13)14(15(18)19)17-10-11-6-2-1-3-7-11/h1-9,14,17H,10H2,(H,18,19)
• InChIKey: BFPKXUHPFGTYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-2-(2-fluorophenyl)acetic acid
• IUPAC Traditional name: (benzylamino)(2-fluorophenyl)acetic acid
• Synonyms: (Benzylamino)(2-fluorophenyl)acetic acid; N-Benzyl-2-fluorophenylglycine

Database IDs

• CAS Number: 271583-21-2
• MDL Number: MFCD08059545
• PubChem SID: 162081297
• PubChem CID: 44717358

CALCULATED PROPERTIES

• Acid pKa: 1.635909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6210614
• LogD (pH = 7.4): 0.59112203
• Log P: 0.6212272
• Molar Refractivity: 69.9649 cm^3
• Polarizability: 27.132248 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant