BT9
Summary
| Name: | 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid |
| Formula: | C14 H10 F3 N O2 |
| Formal charge: | 0 |
| Formula weight: | 281.23 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 3-[[4-(trifluoromethyl)phenyl]amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1ccc(cc1)Nc2cc(ccc2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20) |
| InChIKey | InChI | 1.03 | MDZIRNPRVJEHHX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1 |
| SMILES | CACTVS | 3.370 | OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Nc2ccc(cc2)C(F)(F)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Nc2ccc(cc2)C(F)(F)F)C(=O)O |
