1WU
Summary
| Name: | 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol |
| Synonyms: | 6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaborol-1(3H)-ol |
| Formula: | C14 H13 B F N O3 |
| Formal charge: | 0 |
| Formula weight: | 273.067 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol |
| OpenEye OEToolkits | 1.7.6 | [3-fluoranyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc3cc(ccc3Oc2ccc1c(B(O)OC1)c2)CN |
| InChI | InChI | 1.03 | InChI=1S/C14H13BFNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,7-8,17H2 |
| InChIKey | InChI | 1.03 | TUWUQFIFQVYZSK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1 |
| SMILES | CACTVS | 3.385 | NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O |
