| CAS Number | 1699750-17-8 |
| Catalog Number | AG00HZCX |
| Chemical Name | N-[2-Nitro-5-(trifluoromethyl)phenyl]aminoacetic acid |
| IUPAC Name | 2-[2-nitro-5-(trifluoromethyl)anilino]acetic acid |
| InChI | InChI=1S/C9H7F3N2O4/c10-9(11,12)5-1-2-7(14(17)18)6(3-5)13-4-8(15)16/h1-3,13H,4H2,(H,15,16) |
| InChI Key | FLJQZHNYJYSJPI-UHFFFAOYSA-N |
| MDL Number | MFCD28143921 |
| Molecular Formula | C9H7F3N2O4 |
| Molecular Weight | 264.1581 |
| SMILES | OC(=O)CNc1cc(ccc1[N+](=O)[O-])C(F)(F)F |
| Synonyms | N-[2-Nitro-5-(trifluoromethyl)phenyl]aminoacetic acid,
1699750-17-8,
ZINC216699477,
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| Complexity | 329 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.036g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.16g/mol |
| Monoisotopic Mass | 264.036g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 95.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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