ethyl 2-(3,4-difluorophenyl)-2-(methylamino)acetate

• ChemBase ID: 268057
• Molecular Formular: C11H13F2NO2
• Molecular Mass: 229.2232264
• Monoisotopic Mass: 229.0914351
• SMILES: c1(C(C(=O)OCC)NC)cc(c(cc1)F)F
• Canonical SMILES: CCOC(=O)C(c1ccc(c(c1)F)F)NC
• InChI: InChI=1S/C11H13F2NO2/c1-3-16-11(15)10(14-2)7-4-5-8(12)9(13)6-7/h4-6,10,14H,3H2,1-2H3
• InChIKey: ZNYXWOSHPBXYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,4-difluorophenyl)-2-(methylamino)acetate
• IUPAC Traditional name: ethyl 2-(3,4-difluorophenyl)-2-(methylamino)acetate
• Synonyms: ethyl 2-(3,4-difluorophenyl)-2-(methylamino)acetate

Database IDs

• MDL Number: MFCD12151074
• PubChem SID: 164323967
• PubChem CID: 47003205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7217687
• LogD (pH = 7.4): 2.0045266
• Log P: 2.0096402
• Molar Refractivity: 55.0864 cm^3
• Polarizability: 21.252483 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.046

Product Information

• Purity: 95%