methyl 2-[(2,2-difluoroethyl)amino]acetate

• ChemBase ID: 237822
• Molecular Formular: C5H9F2NO2
• Molecular Mass: 153.1272664
• Monoisotopic Mass: 153.06013497
• SMILES: C(=O)(OC)CNCC(F)F
• Canonical SMILES: COC(=O)CNCC(F)F
• InChI: InChI=1S/C5H9F2NO2/c1-10-5(9)3-8-2-4(6)7/h4,8H,2-3H2,1H3
• InChIKey: PJCUBQGBOMXOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2,2-difluoroethyl)amino]acetate
• IUPAC Traditional name: methyl 2-[(2,2-difluoroethyl)amino]acetate
• Synonyms: methyl 2-[(2,2-difluoroethyl)amino]acetate

Database IDs

• MDL Number: MFCD12807385
• PubChem SID: 164293732
• PubChem CID: 60921367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10616185
• LogD (pH = 7.4): -0.102709554
• Log P: -0.102665365
• Molar Refractivity: 30.1075 cm^3
• Polarizability: 11.962589 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.168

Product Information

• Purity: 95%