2-chloro-4-(morpholin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine

• ChemBase ID: 242522
• Molecular Formular: C9H10ClF3N4O2
• Molecular Mass: 298.6495096
• Monoisotopic Mass: 298.04443792
• SMILES: c1(nc(nc(n1)Cl)OCC(F)(F)F)N1CCOCC1
• Canonical SMILES: Clc1nc(OCC(F)(F)F)nc(n1)N1CCOCC1
• InChI: InChI=1S/C9H10ClF3N4O2/c10-6-14-7(17-1-3-18-4-2-17)16-8(15-6)19-5-9(11,12)13/h1-5H2
• InChIKey: BQCNBSOBSLYOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18032344
• PubChem SID: 164298432
• PubChem CID: 62868405

CALCULATED PROPERTIES

• Acid pKa: 19.795479
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8088217
• LogD (pH = 7.4): 2.8088229
• Log P: 2.8088229
• Molar Refractivity: 63.3286 cm^3
• Polarizability: 22.319975 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.509

Product Information

• Purity: 95%