N-methyl-N-[(2,3,4-trifluorophenyl)methyl]thian-4-amine

• ChemBase编号: 363561
• 分子式: C13H16F3NS
• 平均质量: 275.3330496
• 单一同位素质量: 275.09555518
• SMILES: c1(c(c(CN(C2CCSCC2)C)ccc1F)F)F
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C13H16F3NS/c1-17(10-4-6-18-7-5-10)8-9-2-3-11(14)13(16)12(9)15/h2-3,10H,4-8H2,1H3
• InChIKey: XWBYMOXWGZQRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2,3,4-trifluorophenyl)methyl]thian-4-amine
• IUPAC传统名: N-methyl-N-[(2,3,4-trifluorophenyl)methyl]thian-4-amine
• 别名: N-methyl-N-(2,3,4-trifluorobenzyl)tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.7076365
• LogD (pH = 7.4): 2.4740207
• Log P: 3.1954086
• 摩尔折射率: 69.703 cm^3
• 极化性: 26.132504 Å^3
• 极化表面积: 3.24 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: 1
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.83
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 3