methyl 2-{[cyano(2,6-difluorophenyl)methyl]amino}acetate

• ChemBase ID: 801322
• Molecular Formular: C11H10F2N2O2
• Molecular Mass: 240.2061064
• Monoisotopic Mass: 240.07103401
• SMILES: O(C(=O)CNC(c1c(cccc1F)F)C#N)C
• Canonical SMILES: COC(=O)CNC(c1c(F)cccc1F)C#N
• InChI: InChI=1S/C11H10F2N2O2/c1-17-10(16)6-15-9(5-14)11-7(12)3-2-4-8(11)13/h2-4,9,15H,6H2,1H3
• InChIKey: KTXHYCGWGZWHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[cyano(2,6-difluorophenyl)methyl]amino}acetate
• IUPAC Traditional name: methyl 2-{[cyano(2,6-difluorophenyl)methyl]amino}acetate
• Synonyms: METHYL ([CYANO(2,6-DIFLUOROPHENYL)METHYL]AMINO)ACETATE

CALCULATED PROPERTIES

• Log P: 1.1887643
• Molar Refractivity: 55.4017 cm^3
• Polarizability: 21.171759 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.100519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1887618
• LogD (pH = 7.4): 1.1887556

PROPERTIES

Product Information

• Purity: 98%