| CAS Number | 123324-24-3 |
| Catalog Number | AG019WO9(AGN-PC-001OJ5) |
| Chemical Name | 4-(Trifluoromethyl)-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid |
| InChI | InChI=1S/C6H4F3NO2/c7-6(8,9)4-2-10-1-3(4)5(11)12/h1-2,10H,(H,11,12) |
| InChI Key | CFNJWBNBIDWUEN-UHFFFAOYSA-N |
| MDL Number | MFCD11044541 |
| Molecular Formula | C6H4F3NO2 |
| Molecular Weight | 179.0967 |
| SMILES | OC(C1C(C(F)(F)F)=CNC=1)=O |
| Synonyms | 4-(trifluoromethyl)-1H-Pyrrole-3-carboxylic acid,
123324-24-3,
1H-Pyrrole-3-carboxylic acid, 4-(trifluoromethyl)-,
SCHEMBL10428536,
ZINC40539597,
AKOS006238775,
|
| Complexity | 192 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 179.019g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 179.098g/mol |
| Monoisotopic Mass | 179.019g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 53.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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