4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine

C₄₆H₁₀₀F₅N₅ — CID 159881181

About 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine

4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine (PubChem CID 159881181) has the molecular formula C₄₆H₁₀₀F₅N₅ and a molecular weight of 818.33 g/mol. Its IUPAC name is 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine.

Molecular Properties

• Compound Name: 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine
• PubChem CID: 159881181
• Molecular Formula: C₄₆H₁₀₀F₅N₅
• Molecular Weight: 818.33 g/mol
• Exact Mass: 817.79
• IUPAC Name: 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine
• SMILES: CC.CC.CC.CC.CN1CCC(C(C)(C)C)C(F)C1.C[C@@H]1CCN(C)C[C@@H]1F.C[C@@H]1CCN(C)C[C@H]1F.C[C@H]1CCN(C)C[C@@H]1F.C[C@H]1CCN(C)C[C@H]1F
• InChI: InChI=1S/C10H20FN.4C7H14FN.4C2H6/c1-10(2,3)8-5-6-12(4)7-9(8)11;4*1-6-3-4-9(2)5-7(6)8;4*1-2/h8-9H,5-7H2,1-4H3;4*6-7H,3-5H2,1-2H3;4*1-2H3/t;2*6-,7+;2*6-,7-;;;;/m.1010..../s1
• InChIKey: NTNSGAACVZPVEK-VJOIMHTMSA-N
• XLogP: 11.61
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.33
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine?

The IUPAC name of 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine (CID 159881181) is 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine.

What is the SMILES notation for 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine?

The canonical SMILES for 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine is CC.CC.CC.CC.CN1CCC(C(C)(C)C)C(F)C1.C[C@@H]1CCN(C)C[C@@H]1F.C[C@@H]1CCN(C)C[C@H]1F.C[C@H]1CCN(C)C[C@@H]1F.C[C@H]1CCN(C)C[C@H]1F.

What is the InChIKey of 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine?

The InChIKey is NTNSGAACVZPVEK-VJOIMHTMSA-N. The full InChI is InChI=1S/C10H20FN.4C7H14FN.4C2H6/c1-10(2,3)8-5-6-12(4)7-9(8)11;4*1-6-3-4-9(2)5-7(6)8;4*1-2/h8-9H,5-7H2,1-4H3;4*6-7H,3-5H2,1-2H3;4*1-2H3/t;2*6-,7+;2*6-,7-;;;;/m.1010..../s1.

What are the key properties of 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine?

4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine has a molecular weight of 818.33 g/mol, XLogP of 11.61, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-3-fluoro-1-methylpiperidine;ethane;(3S,4S)-3-fluoro-1,4-dimethylpiperidine;(3R,4S)-3-fluoro-1,4-dimethylpiperidine;(3S,4R)-3-fluoro-1,4-dimethylpiperidine;(3R,4R)-3-fluoro-1,4-dimethylpiperidine is sourced from PubChem (CID 159881181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159881181 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.