2-chloro-4-(2,4-difluorophenoxy)-6-methoxy-1,3,5-triazine

• ChemBase编号: 95337
• 分子式: C10H6ClF2N3O2
• 平均质量: 273.6233464
• 单一同位素质量: 273.01166057
• SMILES: n1c(nc(nc1Oc1ccc(cc1F)F)OC)Cl
• Canonical SMILES: COc1nc(nc(n1)Cl)Oc1ccc(cc1F)F
• InChI: InChI=1S/C10H6ClF2N3O2/c1-17-9-14-8(11)15-10(16-9)18-7-3-2-5(12)4-6(7)13/h2-4H,1H3
• InChIKey: QQPBVLCDMHRNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-(2,4-difluorophenoxy)-6-methoxy-1,3,5-triazine
• IUPAC传统名: 2-chloro-4-(2,4-difluorophenoxy)-6-methoxy-1,3,5-triazine
• 别名: 2-chloro-4-(2,4-difluorophenoxy)-6-methoxy-1,3,5-triazine

登记号

• MDL号: MFCD00117421
• PubChem SID: 162081987
• PubChem CID: 2779596

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.749874
• LogD (pH = 7.4): 3.749874
• Log P: 3.749874
• 摩尔折射率: 61.049 cm^3
• 极化性: 22.20948 Å^3
• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true