2-Bromo-4-(trifluoromethoxy)benzoic acid
PubChem CID: 59447444
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| Compound Synonyms | 2-bromo-4-(trifluoromethoxy)benzoic acid, 1138331-74-4, 2-Bromo-4-(trifluoromethoxy)benzonic acid, MFCD13185876, SCHEMBL3030351, NVB33174, AKOS032958218, SY158240, CS-0136680, E84282, EN300-171518, Z1509523605 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-bromo-4-(trifluoromethoxy)benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C8H4BrF3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IICZHYLOCHKTPT-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.522 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.054 |
| Compound Name | 2-Bromo-4-(trifluoromethoxy)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 283.93 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.93 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 285.01 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.815593 |
| Inchi | InChI=1S/C8H4BrF3O3/c9-6-3-4(15-8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14) |
| Smiles | C1=CC(=C(C=C1OC(F)(F)F)Br)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients