[4-fluoro-3-(2,4,6-trimethylphenyl)phenyl]methanamine

• ChemBase编号: 507992
• 分子式: C16H18FN
• 平均质量: 243.3192232
• 单一同位素质量: 243.1423278
• SMILES: c1(c2c(cc(cc2C)C)C)c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)c1c(C)cc(cc1C)C)F
• InChI: InChI=1S/C16H18FN/c1-10-6-11(2)16(12(3)7-10)14-8-13(9-18)4-5-15(14)17/h4-8H,9,18H2,1-3H3
• InChIKey: BWXGSKSMHPQYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-fluoro-3-(2,4,6-trimethylphenyl)phenyl]methanamine
• IUPAC传统名: [4-fluoro-3-(2,4,6-trimethylphenyl)phenyl]methanamine
• 别名: 1-(6-fluoro-2',4',6'-trimethylbiphenyl-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.4493225
• LogD (pH = 7.4): 2.4476683
• Log P: 4.429206
• 摩尔折射率: 75.0076 cm^3
• 极化性: 29.645174 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.01
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 2