1-N-methyl-1-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine

• ChemBase编号: 47680
• 分子式: C14H19F3N2O
• 平均质量: 288.3086696
• 单一同位素质量: 288.1449479
• SMILES: C(c1cc(c(N(CC2CCOCC2)C)cc1)N)(F)(F)F
• Canonical SMILES: CN(c1ccc(cc1N)C(F)(F)F)CC1CCOCC1
• InChI: InChI=1S/C14H19F3N2O/c1-19(9-10-4-6-20-7-5-10)13-3-2-11(8-12(13)18)14(15,16)17/h2-3,8,10H,4-7,9,18H2,1H3
• InChIKey: QBOPKEYZHMBKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-N-methyl-1-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC传统名: 1-N-methyl-1-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
• 别名: N~1~-Methyl-N~1~-(tetrahydro-2H-pyran-4-ylmethyl)-4-(trifluoromethyl)-1,2-benzenediamine

登记号

• MDL号: MFCD13561451
• PubChem SID: 162052443
• PubChem CID: 56831516

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4734182
• LogD (pH = 7.4): 2.5509157
• Log P: 2.551999
• 摩尔折射率: 74.4542 cm^3
• 极化性: 26.547775 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false