7-Methyl-3-(3-(trifluoromethyl)phenyl)-1,4,6,7,8-pentahydrocinnolin-5-one

HCID 4246732

基本情報

標準SMILES: CC1CC(=O)C2=C(C1)NN=C(c1cccc(C(F)(F)F)c1)C2
InChIKey: PVEDHYQWCMJOBJ-UHFFFAOYSA-N
分子式: C16H15F3N2O
平均分子量: 308.3 g/mol

名称と識別子

優先名称: 7-Methyl-3-(3-(trifluoromethyl)phenyl)-1,4,6,7,8-pentahydrocinnolin-5-one
IUPAC: 7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one

名称と別名

SCHEMBL39217907-methyl-3-(3-trifluoromethylphenyl)-4,6,7,8-terahydro-1H-cinnolin-5-one7-methyl-3-(3-trifluoromethylphenyl)-4,6,7,8-tetrahydro-1H-cinnolin-5-one7-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)-1,4,6,7,8-PENTAHYDROCINNOLIN-5-ONE

データベース識別子

PubChem CID: 4246732

物性

構造計算による物性

XLogP: 3.3
極性表面積: 41.5 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 22
形式電荷: 0
複雑度: 536