3-[ethyl(4-fluorophenyl)amino]propanoic acid

• ChemBase ID: 31896
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: C(C(=O)O)CN(c1ccc(cc1)F)CC
• Canonical SMILES: CCN(c1ccc(cc1)F)CCC(=O)O
• InChI: InChI=1S/C11H14FNO2/c1-2-13(8-7-11(14)15)10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,15)
• InChIKey: NAVXIVMADDWGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(4-fluorophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[ethyl(4-fluorophenyl)amino]propanoic acid
• Synonyms: 3-[Ethyl-(4-fluoro-phenyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD09755051
• PubChem SID: 160995203
• PubChem CID: 17245010

CALCULATED PROPERTIES

• Acid pKa: 3.3298943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97220194
• LogD (pH = 7.4): -0.5805635
• Log P: 1.2409496
• Molar Refractivity: 56.2356 cm^3
• Polarizability: 20.890987 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