3-[ethyl(2-fluorophenyl)amino]propanoic acid

• ChemBase ID: 31895
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: c1(N(CCC(=O)O)CC)c(F)cccc1
• Canonical SMILES: CCN(c1ccccc1F)CCC(=O)O
• InChI: InChI=1S/C11H14FNO2/c1-2-13(8-7-11(14)15)10-6-4-3-5-9(10)12/h3-6H,2,7-8H2,1H3,(H,14,15)
• InChIKey: ZGBMOROUMDVYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(2-fluorophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[ethyl(2-fluorophenyl)amino]propanoic acid
• Synonyms: 3-[Ethyl-(2-fluoro-phenyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD09755053
• PubChem SID: 160995202
• PubChem CID: 17245008

CALCULATED PROPERTIES

• Acid pKa: 4.4267235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.187604
• LogD (pH = 7.4): -0.572414
• Log P: 2.2957957
• Molar Refractivity: 56.2356 cm^3
• Polarizability: 20.89223 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false