2-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}acetic acid

• ChemBase编号: 529881
• 分子式: C15H13F3N2O2
• 平均质量: 310.2711296
• 单一同位素质量: 310.09291233
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H13F3N2O2/c16-15(17,18)7-5-12-6-8-19-14(20-12)11-3-1-10(2-4-11)9-13(21)22/h1-4,6,8H,5,7,9H2,(H,21,22)
• InChIKey: ZXOADFNEDZRGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}acetic acid
• IUPAC传统名: {4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}acetic acid
• 别名: {4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8670394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.740336
• LogD (pH = 7.4): 0.13455044
• Log P: 3.2388568
• 摩尔折射率: 84.0437 cm^3
• 极化性: 27.737452 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.31
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 5