| CAS Number | 1059700-17-2 |
| Catalog Number | AG00IKTM(AGN-PC-0WG3H8) |
| Chemical Name | 3-Methyl-3,6-diazabicyclo[3.1.1]heptane; bis(trifluoroacetic acid) |
| IUPAC Name | 3-methyl-3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C6H12N2.2C2HF3O2/c1-8-3-5-2-6(4-8)7-5;2*3-2(4,5)1(6)7/h5-7H,2-4H2,1H3;2*(H,6,7) |
| InChI Key | NPGQVJMJWYAVNA-UHFFFAOYSA-N |
| MDL Number | MFCD30802095 |
| Molecular Formula | C10H14F6N2O4 |
| Molecular Weight | 340.2196 |
| SMILES | FC(C(=O)O)(F)F.FC(C(=O)O)(F)F.CN1CC2NC(C1)C2 |
| Synonyms | 1059700-17-2,
3-methyl-3,6-diazabicyclo[3.1.1]heptane; bis(trifluoroacetic acid),
3-Methyl-3,6-diazabicyclo[3.1.1]heptane bis(trifluoroacetic acid),
SCHEMBL3941718,
SB12231,
AS-54075,
CS-0051263,
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| Complexity | 176 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 340.086g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 340.222g/mol |
| Monoisotopic Mass | 340.086g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 89.9A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number