2-(dimethylamino)-2-(4-fluorophenyl)propanoic acid

• ChemBase ID: 270292
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: C(C(=O)O)(c1ccc(cc1)F)(N(C)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)(C(=O)O)C)C
• InChI: InChI=1S/C11H14FNO2/c1-11(10(14)15,13(2)3)8-4-6-9(12)7-5-8/h4-7H,1-3H3,(H,14,15)
• InChIKey: OGTDVGFYHUKTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 2-(dimethylamino)-2-(4-fluorophenyl)propanoic acid
• Synonyms: 2-(dimethylamino)-2-(4-fluorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD05230713
• PubChem SID: 164326202
• PubChem CID: 43803049

CALCULATED PROPERTIES

• Acid pKa: 1.2284496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5501435
• LogD (pH = 7.4): -0.5535655
• Log P: -0.5501551
• Molar Refractivity: 55.3603 cm^3
• Polarizability: 21.25445 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%