methyl 1-[(2,6-difluorophenyl)(2H2)methyl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 167396
• Molecular Formular: C11H9F2N3O2
• Molecular Mass: 253.2048664
• Monoisotopic Mass: 253.06628298
• SMILES: c1cc(c(c(c1)F)Cn1cc(nn1)C(=O)OC)F
• Canonical SMILES: COC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C11H9F2N3O2/c1-18-11(17)10-6-16(15-14-10)5-7-8(12)3-2-4-9(7)13/h2-4,6H,5H2,1H3
• InChIKey: XVEURJOWGBWEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(2,6-difluorophenyl)(^2H₂)methyl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(2,6-difluorophenyl)(^2H₂)methyl]-1,2,3-triazole-4-carboxylate
• Synonyms: 1-[(2,6-Difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic Acid Methyl Ester-d2; 1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxylic Acid Methyl Ester-d2

Database IDs

• PubChem SID: 162261529
• PubChem CID: 71316069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2194343
• LogD (pH = 7.4): 2.2194343
• Log P: 2.2194343
• Molar Refractivity: 70.0171 cm^3
• Polarizability: 21.698814 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Beige Needle Like Crystals

DETAILS

Toronto Research Chemicals - D445687

Intermediates in the preparation of an antiepilectic drug.