| CAS Number | 26930-22-3 |
| Catalog Number | AG00I53D(AGN-PC-0KI6CN) |
| Chemical Name | 3-nitro-N-(2,2,2-trifluoroethyl)benzamide |
| IUPAC Name | 3-nitro-N-(2,2,2-trifluoroethyl)benzamide |
| InChI | InChI=1S/C9H7F3N2O3/c10-9(11,12)5-13-8(15)6-2-1-3-7(4-6)14(16)17/h1-4H,5H2,(H,13,15) |
| InChI Key | RKFVGHWZEUZDGO-UHFFFAOYSA-N |
| MDL Number | MFCD06675043 |
| Molecular Formula | C9H7F3N2O3 |
| Molecular Weight | 248.1587 |
| SMILES | O=C(c1cccc(c1)[N+](=O)[O-])NCC(F)(F)F |
| Synonyms | 3-nitro-N-(2,2,2-trifluoroethyl)benzamide,
26930-22-3,
AC1M9ZMK,
ZINC3447998,
AKOS026673642,
MCULE-8882490747,
Benzamide, 3-nitro-N-(2,2,2-trifluoroethyl)-,
Z33476097,
ZINC03447998,
CID2568158,
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| Complexity | 301 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.161g/mol |
| Monoisotopic Mass | 248.041g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 74.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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