N-[3,5-bis(trifluoromethyl)phenyl]-6-chlorohexanamide

• ChemBase编号: 95634
• 分子式: C14H14ClF6NO
• 平均质量: 361.7104792
• 单一同位素质量: 361.06681107
• SMILES: N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CCCCCCl
• Canonical SMILES: ClCCCCCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H14ClF6NO/c15-5-3-1-2-4-12(23)22-11-7-9(13(16,17)18)6-10(8-11)14(19,20)21/h6-8H,1-5H2,(H,22,23)
• InChIKey: ZBGLSPIKZWUBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-6-chlorohexanamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-6-chlorohexanamide
• 别名: N1-[3,5-di(trifluoromethyl)phenyl]-6-chlorohexanamide

登记号

• MDL号: MFCD00120701
• PubChem SID: 162082283
• PubChem CID: 2780144

理论计算性质

• Acid pKa: 13.711326
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.9188085
• LogD (pH = 7.4): 4.918808
• Log P: 4.9188085
• 摩尔折射率: 76.278 cm^3
• 极化性: 27.077393 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true