| CAS Number | 859027-02-4 |
| Catalog Number | AG01DTL3 |
| Chemical Name | 4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzoic acid 2hcl |
| IUPAC Name | 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid;dihydrochloride |
| InChI | InChI=1S/C14H17F3N2O2.2ClH/c1-18-4-6-19(7-5-18)9-11-3-2-10(13(20)21)8-12(11)14(15,16)17;;/h2-3,8H,4-7,9H2,1H3,(H,20,21);2*1H |
| InChI Key | PPNMXEJPTKPASZ-UHFFFAOYSA-N |
| MDL Number | MFCD29921195 |
| Molecular Formula | C14H18ClF3N2O2 |
| Molecular Weight | 338.7531 |
| SMILES | CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)O.Cl |
| Synonyms | 859027-02-4,
4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzoic acid dihydrochloride,
4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzoic acid 2HCl,
SCHEMBL3561263,
PPNMXEJPTKPASZ-UHFFFAOYSA-N,
MFCD29921195,
AKOS027335992,
CS-W020466,
AS-48551,
4-(4-methylpiperazin-1-ylmethyl)-3-trifluoromethylbenzoic acid dihydrochloride,
4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzoic acid,
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| Complexity | 368 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 374.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 375.213g/mol |
| Monoisotopic Mass | 374.078g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 43.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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