RE7
Summary
| Name: | (1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine |
| Formula: | C13 H16 F N3 |
| Formal charge: | 0 |
| Formula weight: | 233.285 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine |
| OpenEye OEToolkits | 2.0.6 | (1~{R})-1-(4-fluorophenyl)-~{N}-(2-pyrazol-1-ylethyl)ethanamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1F)C(NCCn2cccn2)C |
| InChI | InChI | 1.03 | InChI=1S/C13H16FN3/c1-11(12-3-5-13(14)6-4-12)15-8-10-17-9-2-7-16-17/h2-7,9,11,15H,8,10H2,1H3/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | GDFKNYCJQSHPRK-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NCCn1cccn1)c2ccc(F)cc2 |
| SMILES | CACTVS | 3.385 | C[CH](NCCn1cccn1)c2ccc(F)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](c1ccc(cc1)F)NCCn2cccn2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1ccc(cc1)F)NCCn2cccn2 |
