2-amino-N-[3-(trifluoromethyl)phenyl]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide

• ChemBase编号: 26584
• 分子式: C15H13F3N2OS
• 平均质量: 326.3367296
• 单一同位素质量: 326.07006871
• SMILES: c1(c(sc2c1CCC2)N)C(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC2)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2OS/c16-15(17,18)8-3-1-4-9(7-8)20-14(21)12-10-5-2-6-11(10)22-13(12)19/h1,3-4,7H,2,5-6,19H2,(H,20,21)
• InChIKey: KECBGHDNBUFRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[3-(trifluoromethyl)phenyl]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-[3-(trifluoromethyl)phenyl]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• 别名: 2-Amino-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

登记号

• MDL号: MFCD03422622
• PubChem SID: 160989891
• PubChem CID: 17371643

理论计算性质

• Acid pKa: 11.097497
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.8506136
• LogD (pH = 7.4): 4.850533
• Log P: 4.850616
• 摩尔折射率: 81.3506 cm^3
• 极化性: 28.548454 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false