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

C40H84F3N3 — CID 161146918

IUPAC(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine;ethane
SMILESCC.CC.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
InChIInChI=1S/C14H26F3N.2C11H23N.2C2H6/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;2*1-2/h10-11H,7-9H2,1-6H3;2*9-10H,6-8H2,1-5H3;2*1-2H3/t;2*9-,10-;;/m.10../s1
InChIKeyUOEHHTZTCFYWOX-YEJLILQYSA-N
MW664.13 g/mol
LogP12.34
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;ethane

(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine;ethane (PubChem CID 161146918) has the molecular formula C40H84F3N3 and a molecular weight of 664.13 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;ethane.

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;ethane
PubChem CID161146918
Molecular FormulaC40H84F3N3
Molecular Weight664.13 g/mol
Exact Mass663.66
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;ethane
SMILESCC.CC.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
InChIInChI=1S/C14H26F3N.2C11H23N.2C2H6/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;2*1-2/h10-11H,7-9H2,1-6H3;2*9-10H,6-8H2,1-5H3;2*1-2H3/t;2*9-,10-;;/m.10../s1
InChIKeyUOEHHTZTCFYWOX-YEJLILQYSA-N
XLogP12.34
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.13
LogP ≤ 512.34
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;ethane?
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;ethane (CID 161146918) is (2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine;ethane.
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;ethane?
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;ethane is CC.CC.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;ethane?
The InChIKey is UOEHHTZTCFYWOX-YEJLILQYSA-N. The full InChI is InChI=1S/C14H26F3N.2C11H23N.2C2H6/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;2*1-2/h10-11H,7-9H2,1-6H3;2*9-10H,6-8H2,1-5H3;2*1-2H3/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;ethane?
(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine;ethane has a molecular weight of 664.13 g/mol, XLogP of 12.34, 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;ethane is sourced from PubChem (CID 161146918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).