N-[2,6-dimethyl-4-{1-hydroxy-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phenyl}3-nitrobenzamide

HCID 86616583

基本情報

標準SMILES
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey
XOZIOCFPZUEHPE-UHFFFAOYSA-N
分子式
C18H14F6N2O4
平均分子量
436.3 g/mol
単同位体質量
436.0857759

名称と識別子

優先名称
N-[2,6-dimethyl-4-{1-hydroxy-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phenyl}3-nitrobenzamide
IUPAC
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]-3-nitrobenzamide

名称と別名

N-[2,6-dimethyl-4-{1-hydroxy-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phenyl}3-nitrobenzamideN-[2,6-dimethyl-4-{1-hydroxy-2,2,2-trifluoro-1-(trifluoromethyl)ethyl}phenyl]3-nitrobenzamideSCHEMBL1823158N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]-3-nitrobenzamideN-[2,6-dimethyl-4-{1-hydroxy-2,2,2-trifluoro-1-(trifluoromethyl) ethyl]phenyl}3-nitrobenzamideN-[2,6-dimethyl-4-{1-hydroxy-2,2,2-trifluoro-1-(trifluoromethyl)ethyl}phenyl] 3-nitrobenzamideN-[2,6-dimethyl-4-{l-hydroxy-2,2,2-trifluoro-1-(trifluoromethyl)ethyl}phenyl]3-nitrobenzamide

データベース識別子

PubChem CID
86616583

物性

構造計算による物性

XLogP
4.5
極性表面積
95.2 Ų
水素結合供与体数
2
水素結合受容体数
10
回転可能結合数
3
重原子数
30

関連反応

7 件

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