2-methyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indol-4-amine

• ChemBase编号: 259250
• 分子式: C16H17F3N2
• 平均质量: 294.3147896
• 单一同位素质量: 294.13438321
• SMILES: n1(c2c(cc1C)C(N)CCC2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: NC1CCCc2c1cc(n2c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N2/c1-10-8-13-14(20)6-3-7-15(13)21(10)12-5-2-4-11(9-12)16(17,18)19/h2,4-5,8-9,14H,3,6-7,20H2,1H3
• InChIKey: YAKXYZZJFPDUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indol-4-amine
• IUPAC传统名: 2-methyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindol-4-amine
• 别名: 2-methyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indol-4-amine

登记号

• MDL号: MFCD11858001
• PubChem SID: 164315160
• PubChem CID: 45791408

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.34671417
• LogD (pH = 7.4): 0.6838047
• Log P: 3.0408
• 摩尔折射率: 87.6205 cm^3
• 极化性: 29.094019 Å^3
• 极化表面积: 30.95 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): 4.5

产品相关信息

• 纯度: 95%