3AE
Summary
Name: | 4-(trifluoromethyl)benzoic acid |
Formula: | C8 H5 F3 O2 |
Formal charge: | 0 |
Formula weight: | 190.119 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-(trifluoromethyl)benzoic acid |
OpenEye OEToolkits | 1.9.2 | 4-(trifluoromethyl)benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1ccc(C(=O)O)cc1 |
InChI | InChI | 1.03 | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13) |
InChIKey | InChI | 1.03 | SWKPKONEIZGROQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(cc1)C(F)(F)F |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C(=O)O)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C(=O)O)C(F)(F)F |