1Y2
Summary
| Name: | (2S)-amino(4,4-difluorocyclohexyl)ethanoic acid |
| Formula: | C8 H13 F2 N O2 |
| Formal charge: | 0 |
| Formula weight: | 193.191 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-amino(4,4-difluorocyclohexyl)ethanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-2-[4,4-bis(fluoranyl)cyclohexyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC1(F)CCC(C(C(=O)O)N)CC1 |
| InChI | InChI | 1.03 | InChI=1S/C8H13F2NO2/c9-8(10)3-1-5(2-4-8)6(11)7(12)13/h5-6H,1-4,11H2,(H,12,13)/t6-/m0/s1 |
| InChIKey | InChI | 1.03 | HOACGGSRPGHQFC-LURJTMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](C1CCC(F)(F)CC1)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](C1CCC(F)(F)CC1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1CC(CCC1[C@@H](C(=O)O)N)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CC(CCC1C(C(=O)O)N)(F)F |
