A1JDI
Summary
| Name: | (1~{R},2~{a}~{R},8~{b}~{R})-8-fluoranyl-3-oxidanyl-1,2,2~{a},8~{b}-tetrahydrocyclobuta[c][1,2]benzoxaborinine-1-carbonitrile |
| Formula: | C11 H9 B F N O2 |
| Formal charge: | 0 |
| Formula weight: | 217.004 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{a}~{R},8~{b}~{R})-8-fluoranyl-3-oxidanyl-1,2,2~{a},8~{b}-tetrahydrocyclobuta[c][1,2]benzoxaborinine-1-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C11H9BFNO2/c13-8-2-1-3-9-11(8)10-6(5-14)4-7(10)12(15)16-9/h1-3,6-7,10,15H,4H2/t6-,7+,10-/m0/s1 |
| InChIKey | InChI | 1.06 | HJELYBQKKZFUDV-PJKMHFRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OB1Oc2cccc(F)c2[C@H]3[C@@H](C[C@@H]13)C#N |
| SMILES | CACTVS | 3.385 | OB1Oc2cccc(F)c2[CH]3[CH](C[CH]13)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1([C@@H]2C[C@H]([C@@H]2c3c(cccc3F)O1)C#N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(C2CC(C2c3c(cccc3F)O1)C#N)O |
