{1-[3-(trifluoromethyl)phenyl]cyclopropyl}methanamine

• ChemBase编号: 269201
• 分子式: C11H12F3N
• 平均质量: 215.2148896
• 单一同位素质量: 215.09218405
• SMILES: C1(CC1)(c1cc(C(F)(F)F)ccc1)CN
• Canonical SMILES: NCC1(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N/c12-11(13,14)9-3-1-2-8(6-9)10(7-15)4-5-10/h1-3,6H,4-5,7,15H2
• InChIKey: QLNBDTJGDJMHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(trifluoromethyl)phenyl]cyclopropyl}methanamine
• IUPAC传统名: {1-[3-(trifluoromethyl)phenyl]cyclopropyl}methanamine
• 别名: {1-[3-(trifluoromethyl)phenyl]cyclopropyl}methanamine; (1-[3-(TRIFLUOROMETHYL)PHENYL]CYCLOPROPYL)METHANAMINE

登记号

• MDL号: MFCD07374431
• PubChem SID: 164325111
• PubChem CID: 28937888

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.4390407
• LogD (pH = 7.4): 0.5314735
• Log P: 2.5447717
• 摩尔折射率: 52.3276 cm^3
• 极化性: 19.452232 Å^3
• 极化表面积: 26.02 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): 2.75

产品相关信息

• 纯度: 95%; 98%