| CAS Number | 887399-47-5 |
| Catalog Number | AG01JHJL(AGN-PC-0VNOCJ) |
| Chemical Name | 4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzoic acid hydrochloride |
| IUPAC Name | 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid;hydrochloride |
| InChI | InChI=1S/C15H19F3N2O2.ClH/c1-2-19-5-7-20(8-6-19)10-12-4-3-11(14(21)22)9-13(12)15(16,17)18;/h3-4,9H,2,5-8,10H2,1H3,(H,21,22);1H |
| InChI Key | QBQGEIMVQREGSM-UHFFFAOYSA-N |
| MDL Number | MFCD31652120 |
| Molecular Formula | C15H20ClF3N2O2 |
| Molecular Weight | 352.7797 |
| SMILES | O=C(O)C1=CC=C(CN2CCN(CC)CC2)C(C(F)(F)F)=C1.[H]Cl |
| Synonyms | 887399-47-5,
4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid HCl,
SCHEMBL393146,
QBQGEIMVQREGSM-UHFFFAOYSA-N,
CS-16115,
CS-0089176,
4-(4-ethyl-piperazin-1-ylmethyl)-3-trifluoromethyl-benzoic acid hydrochloride,
4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzoic acid hydrochloride,
887565-40-4,
|
| Complexity | 382 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 352.11654g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 352.78g/mol |
| Monoisotopic Mass | 352.11654g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 43.8Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number