2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine

• ChemBase ID: 241594
• Molecular Formular: C5H2Cl2F3N3O
• Molecular Mass: 247.9900896
• Monoisotopic Mass: 246.95270172
• SMILES: n1c(nc(nc1Cl)Cl)OCC(F)(F)F
• Canonical SMILES: FC(COc1nc(Cl)nc(n1)Cl)(F)F
• InChI: InChI=1S/C5H2Cl2F3N3O/c6-2-11-3(7)13-4(12-2)14-1-5(8,9)10/h1H2
• InChIKey: GCFFNZUYUQOBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine
• IUPAC Traditional name: 2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine
• Synonyms: 2,4-dichloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine

Database IDs

• MDL Number: MFCD17236948
• PubChem SID: 164297504
• PubChem CID: 58039636

CALCULATED PROPERTIES

• Acid pKa: 19.79548
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1490438
• LogD (pH = 7.4): 3.1490438
• Log P: 3.1490438
• Molar Refractivity: 45.3781 cm^3
• Polarizability: 16.10261 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%