[2-(2-fluoro-5-methoxyphenyl)phenyl]methanamine

• ChemBase编号: 345767
• 分子式: C14H14FNO
• 平均质量: 231.2654632
• 单一同位素质量: 231.10594229
• SMILES: c1(c2c(CN)cccc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1ccccc1CN)F
• InChI: InChI=1S/C14H14FNO/c1-17-11-6-7-14(15)13(8-11)12-5-3-2-4-10(12)9-16/h2-8H,9,16H2,1H3
• InChIKey: UCDMWNNMNHNXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-fluoro-5-methoxyphenyl)phenyl]methanamine
• IUPAC传统名: [2-(2-fluoro-5-methoxyphenyl)phenyl]methanamine
• 别名: 1-(2'-fluoro-5'-methoxybiphenyl-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.26947266
• LogD (pH = 7.4): 0.55021477
• Log P: 2.7312703
• 摩尔折射率: 66.3472 cm^3
• 极化性: 26.830153 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.6
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3