(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine

C36H72F3N3 — CID 159237982

IUPAC(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)C(C(F)(F)F)C1.C[C@@H]1CCN(C(C)(C)C)[C@H](C)C1.C[C@H]1CCN(C(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C14H26F3N.2C11H23N/c1-12(2,3)10-7-8-18(13(4,5)6)11(9-10)14(15,16)17;2*1-9-6-7-12(10(2)8-9)11(3,4)5/h10-11H,7-9H2,1-6H3;2*9-10H,6-8H2,1-5H3/t;2*9-,10-/m.10/s1
InChIKeyKTSLGNOXSYOCLL-OHDFGYLZSA-N
MW603.99 g/mol
LogP10.28
Rot. Bonds

About (2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine

(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine (PubChem CID 159237982) has the molecular formula C36H72F3N3 and a molecular weight of 603.99 g/mol. Its IUPAC name is (2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine
PubChem CID159237982
Molecular FormulaC36H72F3N3
Molecular Weight603.99 g/mol
Exact Mass603.57
IUPAC Name(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)C(C(F)(F)F)C1.C[C@@H]1CCN(C(C)(C)C)[C@H](C)C1.C[C@H]1CCN(C(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C14H26F3N.2C11H23N/c1-12(2,3)10-7-8-18(13(4,5)6)11(9-10)14(15,16)17;2*1-9-6-7-12(10(2)8-9)11(3,4)5/h10-11H,7-9H2,1-6H3;2*9-10H,6-8H2,1-5H3/t;2*9-,10-/m.10/s1
InChIKeyKTSLGNOXSYOCLL-OHDFGYLZSA-N
XLogP10.28
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.99
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine?
The IUPAC name of (2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine (CID 159237982) is (2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine.
What is the SMILES notation for (2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine?
The canonical SMILES for (2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine is CC(C)(C)C1CCN(C(C)(C)C)C(C(F)(F)F)C1.C[C@@H]1CCN(C(C)(C)C)[C@H](C)C1.C[C@H]1CCN(C(C)(C)C)[C@@H](C)C1.
What is the InChIKey of (2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine?
The InChIKey is KTSLGNOXSYOCLL-OHDFGYLZSA-N. The full InChI is InChI=1S/C14H26F3N.2C11H23N/c1-12(2,3)10-7-8-18(13(4,5)6)11(9-10)14(15,16)17;2*1-9-6-7-12(10(2)8-9)11(3,4)5/h10-11H,7-9H2,1-6H3;2*9-10H,6-8H2,1-5H3/t;2*9-,10-/m.10/s1.
What are the key properties of (2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine?
(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine has a molecular weight of 603.99 g/mol, XLogP of 10.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine is sourced from PubChem (CID 159237982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).