| CAS Number | 865470-92-4 |
| Catalog Number | AG01BA1C(AGN-PC-0CXW0K) |
| Chemical Name | 2-(Pyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid |
| IUPAC Name | 2-pyrrolidin-1-yl-4-(trifluoromethyl)benzoic acid |
| InChI | InChI=1S/C12H12F3NO2/c13-12(14,15)8-3-4-9(11(17)18)10(7-8)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,17,18) |
| InChI Key | HUMQODLPBXORIA-UHFFFAOYSA-N |
| MDL Number | MFCD25576481 |
| Molecular Formula | C12H12F3NO2 |
| Molecular Weight | 259.2244 |
| SMILES | OC(C1=C(N2CCCC2)C=C(C(F)(F)F)C=C1)=O |
| Synonyms | 865470-92-4,
2-(pyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid,
SCHEMBL3031684,
Benzoic acid, 2-(1-pyrrolidinyl)-4-(trifluoromethyl)-,
ZINC93956062,
AKOS018236619,
Z2065464370,
|
| Complexity | 313 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.228g/mol |
| Monoisotopic Mass | 259.082g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 40.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number