| CAS Number | 1171918-77-6 |
| Catalog Number | AG00IZEZ(AGN-PC-0WAZ76) |
| Chemical Name | 1-(4-Nitro-2-(trifluoromethyl)phenyl)piperidine-3-carboxylic acid |
| IUPAC Name | 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid |
| InChI | InChI=1S/C13H13F3N2O4/c14-13(15,16)10-6-9(18(21)22)3-4-11(10)17-5-1-2-8(7-17)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20) |
| InChI Key | MDLFKEHLYDIDFI-UHFFFAOYSA-N |
| MDL Number | MFCD11039558 |
| Molecular Formula | C13H13F3N2O4 |
| Molecular Weight | 318.2485 |
| SMILES | FC(F)(F)C2(=C(N1(CC(C(=O)O)CCC1))C=CC(=C2)[N+](=O)[O-]) |
| Synonyms | 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-piperidinecarboxylic acid,
1171918-77-6,
1-(4-Nitro-2-(trifluoromethyl)phenyl)piperidine-3-carboxylic acid,
1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid,
CTK7I9444,
KS-000024BT,
MFCD11039558,
AKOS005072219,
DD-0052,
RP16445,
TR-064555,
nitrotrifluoromethylphenylpiperidinecarboxylicacid,
|
| Complexity | 438 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 318.083g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 318.252g/mol |
| Monoisotopic Mass | 318.083g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 86.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number