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

• ChemBase ID: 240971
• Molecular Formular: C10H11ClFNO2
• Molecular Mass: 231.6512432
• Monoisotopic Mass: 231.0462345
• SMILES: C(C(=O)OC)C(c1cc(c(cc1)Cl)F)N
• Canonical SMILES: COC(=O)CC(c1ccc(c(c1)F)Cl)N
• InChI: InChI=1S/C10H11ClFNO2/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9H,5,13H2,1H3
• InChIKey: RBFNBHWANRSGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16069477
• PubChem SID: 164296881
• PubChem CID: 61652448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0130408
• LogD (pH = 7.4): 0.5156139
• Log P: 1.766418
• Molar Refractivity: 54.7759 cm^3
• Polarizability: 21.626993 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%