| CAS Number | 1260780-77-5 |
| Catalog Number | AG00HIUI(AGN-PC-0WNP5I) |
| Chemical Name | (1-(4-Nitro-2-(trifluoromethyl)phenyl)piperidin-4-yl)methanol |
| IUPAC Name | [1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methanol |
| InChI | InChI=1S/C13H15F3N2O3/c14-13(15,16)11-7-10(18(20)21)1-2-12(11)17-5-3-9(8-19)4-6-17/h1-2,7,9,19H,3-6,8H2 |
| InChI Key | DIQPKHHZALRRSC-UHFFFAOYSA-N |
| MDL Number | MFCD11039565 |
| Molecular Formula | C13H15F3N2O3 |
| Molecular Weight | 304.2650 |
| SMILES | OCC1CCN(CC1)c1ccc(cc1C(F)(F)F)[N+](=O)[O-] |
| Synonyms | (1-(4-Nitro-2-(trifluoromethyl)phenyl)piperidin-4-yl)methanol,
1260780-77-5,
ZINC40453016,
AKOS010386968,
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| Complexity | 365 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 304.103g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 304.269g/mol |
| Monoisotopic Mass | 304.103g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 69.3A^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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