| CAS Number | 1449117-47-8 |
| Catalog Number | AG001KBN(AGN-PC-0WAGKD) |
| Chemical Name | 1-Piperidinecarboxylic acid, 4-[4-bromo-3-(difluoromethyl)-1H-pyrazol-1-yl]-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 4-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate |
| InChI | InChI=1S/C14H20BrF2N3O2/c1-14(2,3)22-13(21)19-6-4-9(5-7-19)20-8-10(15)11(18-20)12(16)17/h8-9,12H,4-7H2,1-3H3 |
| InChI Key | XCWYIAIETUUNGY-UHFFFAOYSA-N |
| MDL Number | MFCD23704681 |
| Molecular Formula | C14H20BrF2N3O2 |
| Molecular Weight | 380.2283 |
| SMILES | BrC=1C(=NN(C1)C1CCN(CC1)C(=O)OC(C)(C)C)C(F)F |
| Synonyms | 1449117-47-8,
tert-Butyl 4-(4-bromo-3-(difluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate,
TERT-BUTYL 4-[4-BROMO-3-(DIFLUOROMETHYL)PYRAZOL-1-YL]PIPERIDINE-1-CARBOXYLATE,
MFCD23704681,
ZINC95829793,
AKOS024462367,
AK161385,
PC400543,
AJ-133959,
AX8294329,
CS-0036625,
tert-butyl 4-(4-bromo-3-(difluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate, 95% - 1G 1g,
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| Complexity | 398 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 379.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 380.234g/mol |
| Monoisotopic Mass | 379.071g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 47.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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