| CAS Number | 1314400-72-0 |
| Catalog Number | AG00HSH3(AGN-PC-0WG479) |
| Chemical Name | 5-Trifluoromethyl-1H-Pyrrole-2-Carboxylic Acid |
| IUPAC Name | 5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid |
| InChI | InChI=1S/C6H4F3NO2/c7-6(8,9)4-2-1-3(10-4)5(11)12/h1-2,10H,(H,11,12) |
| InChI Key | WYSJKCJUZUYPGO-UHFFFAOYSA-N |
| MDL Number | MFCD07375476 |
| Molecular Formula | C6H4F3NO2 |
| Molecular Weight | 179.0967 |
| SMILES | O=C(C1=CC=C(C(F)(F)F)N1)O |
| Synonyms | 1314400-72-0,
5-(Trifluoromethyl)-1H-pyrrole-2-carboxylic acid,
5-Trifluoromethyl-1H-pyrrole-2-carboxylic acid,
1H-Pyrrole-2-carboxylic acid, 5-(trifluoromethyl)-,
SCHEMBL17222015,
WYSJKCJUZUYPGO-UHFFFAOYSA-N,
MFCD07375476,
ZINC82397621,
AKOS022707995,
CS-0037380,
Z1259399760,
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| 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 | 1.5 |
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Certificate of Analysis
Lot Number