EFI
概要
表記: | (3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile |
組成式: | C16 H18 F3 N3 |
電荷: | 0 |
化学式量: | 309.329 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile |
OpenEye OEToolkits | 2.0.7 | (3~{a}~{R},4~{R},7~{a}~{S})-4-[[3-(trifluoromethyl)phenyl]amino]-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindole-2-carbonitrile |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1)NC1CCCC2CN(CC21)C#N |
InChI | InChI | 1.03 | InChI=1S/C16H18F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h2,4-5,7,11,14-15,21H,1,3,6,8-9H2/t11-,14+,15-/m1/s1 |
InChIKey | InChI | 1.03 | GERZPMVLKADKPE-BYCMXARLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cccc(N[C@@H]2CCC[C@@H]3CN(C[C@H]23)C#N)c1 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1cccc(N[CH]2CCC[CH]3CN(C[CH]23)C#N)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)N[C@@H]2CCC[C@H]3[C@@H]2CN(C3)C#N)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC2CCCC3C2CN(C3)C#N)C(F)(F)F |