1-[4-chloro-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 287735
• Molecular Formular: C15H13ClF2N6O
• Molecular Mass: 366.7531264
• Monoisotopic Mass: 366.08074319
• SMILES: FC(c1nc2ccccc2n1c1nc(N2CCOCC2)nc(Cl)n1)F
• Canonical SMILES: Clc1nc(nc(n1)n1c(nc2c1cccc2)C(F)F)N1CCOCC1
• InChI: InChI=1S/C15H13ClF2N6O/c16-13-20-14(23-5-7-25-8-6-23)22-15(21-13)24-10-4-2-1-3-9(10)19-12(24)11(17)18/h1-4,11H,5-8H2
• InChIKey: AJQZNMCGFMDKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[4-chloro-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-1,3-benzodiazole
• Synonyms: 4-(4-Chloro-6-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazin-2-yl)morpholine

Database IDs

• CAS Number: 475111-38-7
• MDL Number: MFCD10698736
• PubChem SID: 180673266
• PubChem CID: 22036872

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0114532
• LogD (pH = 7.4): 3.012783
• Log P: 3.0128
• Molar Refractivity: 99.8989 cm^3
• Polarizability: 33.449085 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%