N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide; trifluoroacetic acid

• ChemBase编号: 62268
• 分子式: C14H16F4N2O3
• 平均质量: 336.2820528
• 单一同位素质量: 336.10970526
• SMILES: C(=O)(C1CNC1)NCCc1ccc(F)cc1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(C1CNC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C12H15FN2O.C2HF3O2/c13-11-3-1-9(2-4-11)5-6-15-12(16)10-7-14-8-10;3-2(4,5)1(6)7/h1-4,10,14H,5-8H2,(H,15,16);(H,6,7)
• InChIKey: YBBZYLVQLFWZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide; trifluoroacetic acid
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide; trifluoroacetic acid
• 别名: Azetidine-3-carboxylic acid [2-(4-fluoro-phenyl)-ethyl]-amide trifluoroacetic acid salt

登记号

• MDL号: MFCD16621941
• PubChem SID: 162028007
• PubChem CID: 71298628

理论计算性质

• Acid pKa: 14.887742
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.2795947
• LogD (pH = 7.4): -1.100953
• Log P: 0.87547946
• 摩尔折射率: 59.8682 cm^3
• 极化性: 23.048662 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5
• 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