QC1
Summary
| Name: | 3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid |
| Formula: | C13 H11 F N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 246.237 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 3-[(4-fluorophenyl)methylamino]pyridine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)CNc2c(C(O)=O)ccnc2 |
| InChI | InChI | 1.03 | InChI=1S/C13H11FN2O2/c14-10-3-1-9(2-4-10)7-16-12-8-15-6-5-11(12)13(17)18/h1-6,8,16H,7H2,(H,17,18) |
| InChIKey | InChI | 1.03 | LEJXPLDUYCZSQX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccncc1NCc2ccc(F)cc2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccncc1NCc2ccc(F)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CNc2cnccc2C(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CNc2cnccc2C(=O)O)F |
