Ethyl 3-(4-(Trifluoromethyl)benzyl)piperidine-3-carboxylate Oxalate - CAS 1198416-87-3
Catalog: |
BB065452 |
Product Name: |
Ethyl 3-(4-(Trifluoromethyl)benzyl)piperidine-3-carboxylate Oxalate |
CAS: |
1198416-87-3 |
Synonyms: |
ETHYL 3-(4-(TRIFLUOROMETHYL)BENZYL)PIPERIDINE-3-CARBOXYLATE OXALATE; 3-[4-(Trifluoromethyl)benzyl]piperidine-3-ethylcarboxylate oxalate; ethyl 3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate; oxalic acid; Ethyl3-(4-(trifluoromethyl)benzyl)piperidine-3-carboxylateoxalate |
IUPAC Name: | ethyl 3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylateoxalic acid |
Molecular Weight: | 405.36 |
Molecular Formula: | C16H20NO2F3·C2H2O4 |
Canonical SMILES: | CCOC(=O)C1(CCCNC1)CC2=CC=C(C=C2)C(F)(F)F.C(=O)(C(=O)O)O |
InChI: | InChI=1S/C16H20F3NO2.C2H2O4/c1-2-22-14(21)15(8-3-9-20-11-15)10-12-4-6-13(7-5-12)16(17,18)193-1(4)2(5)6/h4-7,20H,2-3,8-11H2,1H3(H,3,4)(H,5,6) |
InChI Key: | HVFQVUNEAYXNGP-UHFFFAOYSA-N |
Complexity: | 450 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 405.13992191 |
Formal Charge: | 0 |
Heavy Atom Count: | 28 |
Hydrogen Bond Acceptor Count: | 10 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 405.13992191 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 113Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
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