| CAS Number | 626219-95-2 |
| Catalog Number | AG00EBOE(AGN-PC-0T5AAO) |
| Chemical Name | Tert-butyl 4-(2-formyl-4-(trifluoromethyl)phenyl)piperazine-1-carboxylate |
| IUPAC Name | tert-butyl 4-[2-formyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate |
| InChI | InChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(24)22-8-6-21(7-9-22)14-5-4-13(17(18,19)20)10-12(14)11-23/h4-5,10-11H,6-9H2,1-3H3 |
| InChI Key | SHMBSPFQSGKEQE-UHFFFAOYSA-N |
| MDL Number | MFCD17214275 |
| Molecular Formula | C17H21F3N2O3 |
| Molecular Weight | 358.3554 |
| SMILES | O=Cc1cc(ccc1N1CCN(CC1)C(=O)OC(C)(C)C)C(F)(F)F |
| Synonyms | TERT-BUTYL 4-(2-FORMYL-4-(TRIFLUOROMETHYL)PHENYL)PIPERAZINE-1-CARBOXYLATE,
626219-95-2,
C17H21F3N2O3,
ACMC-209n65,
SCHEMBL2421716,
CTK5B5392,
DTXSID30468250,
SHMBSPFQSGKEQE-UHFFFAOYSA-N,
ANW-34299,
KM0643,
ZINC65337383,
AKOS015837468,
AJ-115121,
TR-037327,
V6962,
I13-379,
2-[4'-(tert-Butoxycarbonyl)-1-piperazinyl]-5-trifluoromethyl-benzaldehyde,
CID11537737,
Tert-butyl 4-[2-formyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate,
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| Complexity | 483 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 358.15g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 358.361g/mol |
| Monoisotopic Mass | 358.15g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 49.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number