| CAS Number | 2044744-62-7 |
| Catalog Number | AG01BXP4 |
| Chemical Name | 3-(4-bromophenyl)-3-methylazetidine trifluoroacetic acid |
| IUPAC Name | 3-(4-bromophenyl)-3-methylazetidine;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C10H12BrN.C2HF3O2/c1-10(6-12-7-10)8-2-4-9(11)5-3-8;3-2(4,5)1(6)7/h2-5,12H,6-7H2,1H3;(H,6,7) |
| InChI Key | NXTYPLWYOYXVDZ-UHFFFAOYSA-N |
| MDL Number | MFCD30486544 |
| Molecular Formula | C12H13BrF3NO2 |
| Molecular Weight | 340.1363 |
| SMILES | CC1(C2=CC=C(Br)C=C2)CNC1.OC(C(F)(F)F)=O |
| Synonyms | 3-(4-bromophenyl)-3-methylazetidine, trifluoroacetic acid,
2044744-62-7,
3-(4-bromophenyl)-3-methylazetidine; trifluoroacetic acid,
|
| Complexity | 241 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 339.008g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 340.14g/mol |
| Monoisotopic Mass | 339.008g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 49.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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