| CAS Number | 1334627-21-2 |
| Catalog Number | AG00HSXR(AGN-PC-0WNR04) |
| Chemical Name | 5-[3-(Trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one |
| IUPAC Name | 5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one |
| InChI | InChI=1S/C9H5F3N2O2/c10-9(11,12)6-3-1-2-5(4-6)7-13-14-8(15)16-7/h1-4H,(H,14,15) |
| InChI Key | HPLMGJHHMFZDTL-UHFFFAOYSA-N |
| MDL Number | MFCD19673358 |
| Molecular Formula | C9H5F3N2O2 |
| Molecular Weight | 230.1434 |
| SMILES | O=c1[nH]nc(o1)c1cccc(c1)C(F)(F)F |
| Synonyms | 5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one,
1334627-21-2,
CHEMBL2426243,
ODC100010,
ZINC70030614,
AKOS013513984,
5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one,
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| Complexity | 327 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.146g/mol |
| Monoisotopic Mass | 230.03g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 50.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
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