{4-[3-(trifluoromethyl)phenyl]oxan-4-yl}methanamine

• ChemBase编号: 262962
• 分子式: C13H16F3NO
• 平均质量: 259.2674496
• 单一同位素质量: 259.1183988
• SMILES: C(c1cc(C2(CN)CCOCC2)ccc1)(F)(F)F
• Canonical SMILES: NCC1(CCOCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H16F3NO/c14-13(15,16)11-3-1-2-10(8-11)12(9-17)4-6-18-7-5-12/h1-3,8H,4-7,9,17H2
• InChIKey: NZZNAYAGPSXRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(trifluoromethyl)phenyl]oxan-4-yl}methanamine
• IUPAC传统名: {4-[3-(trifluoromethyl)phenyl]oxan-4-yl}methanamine
• 别名: {4-[3-(trifluoromethyl)phenyl]oxan-4-yl}methanamine

登记号

• MDL号: MFCD10690803
• PubChem SID: 164318872
• PubChem CID: 43119072

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7972202
• LogD (pH = 7.4): 0.1777604
• Log P: 2.1859813
• 摩尔折射率: 63.6791 cm^3
• 极化性: 23.842562 Å^3
• 极化表面积: 35.25 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

• 疏水性(logP): 2.028

产品相关信息

• 纯度: 95%