| CAS Number | 862095-77-0 |
| Catalog Number | AG00GXGD(AGN-PC-0WAKWI) |
| Chemical Name | (R)-Benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazolium Tetrafluoroborate |
| IUPAC Name | (5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;tetrafluoroborate |
| InChI | InChI=1S/C19H17F3N3.BF4/c20-19(21,22)15-6-8-16(9-7-15)25-13-24-17(10-11-18(24)23-25)12-14-4-2-1-3-5-14;2-1(3,4)5/h1-9,13,17H,10-12H2;/q+1;-1/t17-;/m1./s1 |
| InChI Key | UDDOGJQUYCEOBY-UNTBIKODSA-N |
| MDL Number | MFCD23380201 |
| Molecular Formula | C19H17BF7N3 |
| Molecular Weight | 431.1582 |
| SMILES | F[B-](F)(F)F.C(C1=CC=CC=C1)[C@H]1CCC2=N[N+](=CN21)C2=CC=C(C=C2)C(F)(F)F |
| Synonyms | 862095-77-0,
(R)-Benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazolium Tetrafluoroborate,
DTXSID90457120,
MolPort-035-785-440,
MFCD23380201,
B3592,
CID11154665,
CID 11154665,
|
| Complexity | 461 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 431.14g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 431.165g/mol |
| Monoisotopic Mass | 431.14g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 21.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number