methyl 2-(2,5-difluorophenyl)-2-(methylamino)acetate hydrochloride

• ChemBase ID: 268331
• Molecular Formular: C10H12ClF2NO2
• Molecular Mass: 251.6575864
• Monoisotopic Mass: 251.05246275
• SMILES: c1(C(C(=O)OC)NC)c(ccc(c1)F)F.Cl
• Canonical SMILES: CNC(c1cc(F)ccc1F)C(=O)OC.Cl
• InChI: InChI=1S/C10H11F2NO2.ClH/c1-13-9(10(14)15-2)7-5-6(11)3-4-8(7)12;/h3-5,9,13H,1-2H3;1H
• InChIKey: PJBXFOYSCWPQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,5-difluorophenyl)-2-(methylamino)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(2,5-difluorophenyl)-2-(methylamino)acetate hydrochloride
• Synonyms: methyl 2-(2,5-difluorophenyl)-2-(methylamino)acetate hydrochloride

Database IDs

• MDL Number: MFCD16622086
• PubChem SID: 164324241
• PubChem CID: 47003282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.539843
• LogD (pH = 7.4): 1.6512103
• Log P: 1.6528322
• Molar Refractivity: 50.3378 cm^3
• Polarizability: 19.438164 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.587

Product Information

• Purity: 95%