| CAS Number | 1341766-01-5 |
| Catalog Number | AG00HT8X(AGN-PC-0WG3UE) |
| Chemical Name | 1-Isopropyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid |
| InChI | InChI=1S/C9H10F3NO2/c1-5(2)13-3-6(8(14)15)7(4-13)9(10,11)12/h3-5H,1-2H3,(H,14,15) |
| InChI Key | VTCMJDWNRUCRSW-UHFFFAOYSA-N |
| MDL Number | MFCD19611410 |
| Molecular Formula | C9H10F3NO2 |
| Molecular Weight | 221.1764 |
| SMILES | CC(N1C=C(C(F)(F)F)C(C(O)=O)=C1)C |
| Synonyms | 1341766-01-5,
1-Isopropyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid,
1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid,
MFCD19611410,
ZINC68955020,
AKOS013251689,
CS-0038977,
1-(propan-2-yl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid,
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| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.066g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.179g/mol |
| Monoisotopic Mass | 221.066g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
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