(4R)-4-amino-5,5,5-trifluoro-4-(3-methylphenyl)pentan-2-one

• ChemBase编号: 281245
• 分子式: C12H14F3NO
• 平均质量: 245.2408696
• 单一同位素质量: 245.10274873
• SMILES: [C@](C(F)(F)F)(c1cc(ccc1)C)(CC(=O)C)N
• Canonical SMILES: CC(=O)C[C@](C(F)(F)F)(c1cccc(c1)C)N
• InChI: InChI=1S/C12H14F3NO/c1-8-4-3-5-10(6-8)11(16,7-9(2)17)12(13,14)15/h3-6H,7,16H2,1-2H3/t11-/m1/s1
• InChIKey: BUHFKNYFIDWVHI-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-amino-5,5,5-trifluoro-4-(3-methylphenyl)pentan-2-one
• IUPAC传统名: (4R)-4-amino-5,5,5-trifluoro-4-(3-methylphenyl)pentan-2-one
• 别名: (4R)-4-amino-5,5,5-trifluoro-4-(3-methylphenyl)pentan-2-one

登记号

• MDL号: MFCD11099961
• PubChem SID: 180666776
• PubChem CID: 39871791

理论计算性质

• Acid pKa: 12.385438
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5444694
• LogD (pH = 7.4): 2.5950007
• Log P: 2.5956893
• 摩尔折射率: 58.9176 cm^3
• 极化性: 22.141188 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.423

产品相关信息

• 纯度: 95%