ethyl 3-amino-3-(4-fluorophenyl)propanoate

• ChemBase ID: 264494
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: C(C(=O)OCC)C(c1ccc(cc1)F)N
• Canonical SMILES: CCOC(=O)CC(c1ccc(cc1)F)N
• InChI: InChI=1S/C11H14FNO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3
• InChIKey: SIHVBHFOAHJMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-(4-fluorophenyl)propanoate
• IUPAC Traditional name: ethyl 3-amino-3-(4-fluorophenyl)propanoate
• Synonyms: ethyl 3-amino-3-(4-fluorophenyl)propanoate

Database IDs

• MDL Number: MFCD02110612
• PubChem SID: 164320404
• PubChem CID: 580124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3168092
• LogD (pH = 7.4): 0.13733593
• Log P: 1.5191814
• Molar Refractivity: 54.7197 cm^3
• Polarizability: 21.5009 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%