| CAS Number | 352562-11-9 |
| Catalog Number | AG01C462 |
| Chemical Name | 2-(1H-1,3-benzodiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile |
| IUPAC Name | 2-(1H-benzimidazol-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile |
| InChI | InChI=1S/C17H10F3N3/c18-17(19,20)13-5-3-4-11(9-13)8-12(10-21)16-22-14-6-1-2-7-15(14)23-16/h1-9H,(H,22,23) |
| InChI Key | TZAGFQVJOAIKPP-UHFFFAOYSA-N |
| MDL Number | MFCD00846723 |
| Molecular Formula | C17H10F3N3 |
| Molecular Weight | 313.2766 |
| SMILES | FC(C1=CC(C=C(C2NC3=C(C=CC=C3)N=2)C#N)=CC=C1)(F)F |
| Synonyms | 2-(1H-1,3-benzodiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile,
352562-11-9,
AC1N3W8G,
MCULE-6867880680,
2-(1H-benzimidazol-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile,
CID4119215,
2-(1H-benzoimidazol-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile,
|
| Complexity | 505 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 313.083g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 313.283g/mol |
| Monoisotopic Mass | 313.083g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 52.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 4.2 |
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Certificate of Analysis
Lot Number