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

• ChemBase编号: 760639
• 分子式: C14H14F3N3
• 平均质量: 281.2762696
• 单一同位素质量: 281.11398212
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H14F3N3/c15-14(16,17)6-4-12-5-7-19-13(20-12)11-3-1-2-10(8-11)9-18/h1-3,5,7-8H,4,6,9,18H2
• InChIKey: MTMSJKBBFKIZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanamine
• IUPAC传统名: {3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanamine
• 别名: 1-{3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22124498
• LogD (pH = 7.4): 0.99134576
• Log P: 2.8962882
• 摩尔折射率: 81.2095 cm^3
• 极化性: 26.778954 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.14
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 4