(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride

• ChemBase编号: 289463
• 分子式: C20H19ClF7NO2
• 平均质量: 473.8121824
• 单一同位素质量: 473.09925407
• SMILES: Fc1ccc([C@@H]2NCCO[C@@H]2O[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C)cc1.Cl
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1NCCO[C@@H]1O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.Cl
• InChI: InChI=1S/C20H18F7NO2.ClH/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;/h2-5,8-11,17-18,28H,6-7H2,1H3;1H/t11-,17+,18-;/m1./s1
• InChIKey: DWCCMKXSGCKMJF-YNXGUESPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride
• IUPAC传统名: (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride
• 别名: (2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine hydrochloride

登记号

• CAS号: 171482-05-6
• MDL号: MFCD13183776
• PubChem SID: 180674994
• PubChem CID: 10116311

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.221725
• LogD (pH = 7.4): 5.5562763
• Log P: 5.6912107
• 摩尔折射率: 95.027 cm^3
• 极化性: 35.299953 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%