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

• ChemBase ID: 263096
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: C(C(=O)OC)C(c1ccc(cc1)F)N
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)F)N
• InChI: InChI=1S/C10H12FNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3
• InChIKey: BULPFQGZGPHEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06200581
• PubChem SID: 164319006
• PubChem CID: 2769454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6736192
• LogD (pH = 7.4): -0.21947733
• Log P: 1.1623733
• Molar Refractivity: 49.9711 cm^3
• Polarizability: 19.669313 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.233

Product Information

• Purity: 95%