V0C
Summary
| Name: | (2S)-(4-bromophenyl)(piperazin-1-yl)acetonitrile |
| Formula: | C12 H14 Br N3 |
| Formal charge: | 0 |
| Formula weight: | 280.164 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-(4-bromophenyl)(piperazin-1-yl)acetonitrile |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-(4-bromophenyl)-2-piperazin-1-yl-ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)C(C#N)N1CCNCC1 |
| InChI | InChI | 1.06 | InChI=1S/C12H14BrN3/c13-11-3-1-10(2-4-11)12(9-14)16-7-5-15-6-8-16/h1-4,12,15H,5-8H2/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | XVWJNCXBTLEMBD-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Brc1ccc(cc1)[C@@H](C#N)N2CCNCC2 |
| SMILES | CACTVS | 3.385 | Brc1ccc(cc1)[CH](C#N)N2CCNCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1[C@@H](C#N)N2CCNCC2)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(C#N)N2CCNCC2)Br |
