methyl[(3,4,5-trifluorophenyl)methyl]amine

• ChemBase编号: 247506
• 分子式: C8H8F3N
• 平均质量: 175.1510296
• 单一同位素质量: 175.06088392
• SMILES: c1(c(cc(cc1F)CNC)F)F
• Canonical SMILES: CNCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H8F3N/c1-12-4-5-2-6(9)8(11)7(10)3-5/h2-3,12H,4H2,1H3
• InChIKey: FTKFLJLKMQIDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3,4,5-trifluorophenyl)methyl]amine
• IUPAC传统名: methyl[(3,4,5-trifluorophenyl)methyl]amine
• 别名: methyl[(3,4,5-trifluorophenyl)methyl]amine

登记号

• MDL号: MFCD17284527
• PubChem SID: 164303416
• PubChem CID: 63051172

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.0817353
• LogD (pH = 7.4): 0.38448572
• Log P: 1.9597005
• 摩尔折射率: 39.9552 cm^3
• 极化性: 14.702275 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.799

产品相关信息

• 纯度: 95%