| CAS Number | 1042598-29-7 |
| Catalog Number | AG01C30G |
| Chemical Name | tert-butyl 5-(trifluoromethyl)-1,4-diazepane-1-carboxylate |
| IUPAC Name | tert-butyl 5-(trifluoromethyl)-1,4-diazepane-1-carboxylate |
| InChI | InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-4-8(11(12,13)14)15-5-7-16/h8,15H,4-7H2,1-3H3 |
| InChI Key | MXYCFUAPIQPQRJ-UHFFFAOYSA-N |
| MDL Number | MFCD11537852 |
| Molecular Formula | C11H19F3N2O2 |
| Molecular Weight | 268.2760 |
| SMILES | CC(OC(N1CCC(C(F)(F)F)NCC1)=O)(C)C |
| Synonyms | tert-butyl 5-(trifluoromethyl)-1,4-diazepane-1-carboxylate,
1042598-29-7,
AKOS009202946,
Z2306596967,
|
| Complexity | 300 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.14g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 268.28g/mol |
| Monoisotopic Mass | 268.14g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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