2-amino-N-{2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl}acetamide

• ChemBase编号: 853720
• 分子式: C15H12F4N2O
• 平均质量: 312.2621928
• 单一同位素质量: 312.08857589
• SMILES: C(c1cc(c2cc(c(NC(=O)CN)cc2)F)ccc1)(F)(F)F
• Canonical SMILES: NCC(=O)Nc1ccc(cc1F)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F4N2O/c16-12-7-10(4-5-13(12)21-14(22)8-20)9-2-1-3-11(6-9)15(17,18)19/h1-7H,8,20H2,(H,21,22)
• InChIKey: KHHWTAQQWAHOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl}acetamide
• IUPAC传统名: 2-amino-N-{2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl}acetamide
• 别名: N~1~-[3-fluoro-3'-(trifluoromethyl)biphenyl-4-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 11.554078
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.58162886
• LogD (pH = 7.4): 2.2757945
• Log P: 2.954602
• 摩尔折射率: 75.607 cm^3
• 极化性: 28.385025 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.45
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3