methyl({[4-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 101727
• 分子式: C9H10F3N
• 平均质量: 189.1776096
• 单一同位素质量: 189.07653399
• SMILES: C(c1ccc(cc1)CNC)(F)(F)F
• Canonical SMILES: CNCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3
• InChIKey: YMSMEZAYZIYFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: methyl({[4-(trifluoromethyl)phenyl]methyl})amine
• 别名: N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine; N-methyl-N-[4-(trifluoromethyl)benzyl]amine

登记号

• CAS号: 90390-11-7
• MDL号: MFCD04115411
• PubChem SID: 162087609
• PubChem CID: 485420

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.7695865
• LogD (pH = 7.4): 0.2916756
• Log P: 2.4094431
• 摩尔折射率: 45.2797 cm^3
• 极化性: 16.595303 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 193 - 195°C
• 疏水性(logP): 2.393

产品相关信息

• 纯度: 95%; 97%