{4-fluoro-3-[2-(propan-2-yloxy)phenyl]phenyl}methanamine

• ChemBase编号: 597338
• 分子式: C16H18FNO
• 平均质量: 259.3186232
• 单一同位素质量: 259.13724242
• SMILES: c1(c2c(OC(C)C)cccc2)c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)c1ccccc1OC(C)C)F
• InChI: InChI=1S/C16H18FNO/c1-11(2)19-16-6-4-3-5-13(16)14-9-12(10-18)7-8-15(14)17/h3-9,11H,10,18H2,1-2H3
• InChIKey: MEUSAYLYNIHLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-fluoro-3-[2-(propan-2-yloxy)phenyl]phenyl}methanamine
• IUPAC传统名: [4-fluoro-3-(2-isopropoxyphenyl)phenyl]methanamine
• 别名: 1-(6-fluoro-2'-isopropoxybiphenyl-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.52795404
• LogD (pH = 7.4): 1.5474133
• Log P: 3.5046532
• 摩尔折射率: 75.5146 cm^3
• 极化性: 30.523933 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.41
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 4