2-{[2-(4-fluorophenyl)ethyl]amino}benzoic acid

• ChemBase ID: 231146
• Molecular Formular: C15H14FNO2
• Molecular Mass: 259.2755632
• Monoisotopic Mass: 259.10085691
• SMILES: c1(C(=O)O)c(NCCc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CCNc1ccccc1C(=O)O
• InChI: InChI=1S/C15H14FNO2/c16-12-7-5-11(6-8-12)9-10-17-14-4-2-1-3-13(14)15(18)19/h1-8,17H,9-10H2,(H,18,19)
• InChIKey: OXQJFYOVNHTSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-fluorophenyl)ethyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[2-(4-fluorophenyl)ethyl]amino}benzoic acid
• Synonyms: 2-[2-(4-Fluoro-phenyl)-ethylamino]-benzoic acid

Database IDs

• MDL Number: MFCD03956562
• PubChem SID: 164287056
• PubChem CID: 2389313

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.2266815
• Log P: 3.9094431
• Molar Refractivity: 73.092 cm^3
• Polarizability: 26.65903 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.913879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9623773

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 4.6

Product Information

• Purity: 95%