methyl 2-{[cyano(2,3-difluorophenyl)methyl]amino}acetate

• ChemBase ID: 801319
• Molecular Formular: C11H10F2N2O2
• Molecular Mass: 240.2061064
• Monoisotopic Mass: 240.07103401
• SMILES: O(C(=O)CNC(c1c(c(ccc1)F)F)C#N)C
• Canonical SMILES: COC(=O)CNC(c1cccc(c1F)F)C#N
• InChI: InChI=1S/C11H10F2N2O2/c1-17-10(16)6-15-9(5-14)7-3-2-4-8(12)11(7)13/h2-4,9,15H,6H2,1H3
• InChIKey: OPZUTFOVDDWZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[cyano(2,3-difluorophenyl)methyl]amino}acetate
• IUPAC Traditional name: methyl 2-{[cyano(2,3-difluorophenyl)methyl]amino}acetate
• Synonyms: METHYL ([CYANO(2,3-DIFLUOROPHENYL)METHYL]AMINO)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 13.277101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.188759
• LogD (pH = 7.4): 1.1887637
• Log P: 1.1887643
• Molar Refractivity: 55.4017 cm^3
• Polarizability: 21.169947 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%