4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine

C₁₀H₁₇F₃N₂ — CID 77110534

About 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine

4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine (PubChem CID 77110534) has the molecular formula C₁₀H₁₇F₃N₂ and a molecular weight of 222.25 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine.

Molecular Properties

• Compound Name: 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine
• PubChem CID: 77110534
• Molecular Formula: C₁₀H₁₇F₃N₂
• Molecular Weight: 222.25 g/mol
• Exact Mass: 222.13
• IUPAC Name: 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine
• SMILES: NCC=CCN1CCCC(C(F)(F)F)C1
• InChI: InChI=1S/C10H17F3N2/c11-10(12,13)9-4-3-7-15(8-9)6-2-1-5-14/h1-2,9H,3-8,14H2
• InChIKey: HFTHBKSRRQMGPI-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	222.25
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine?

The IUPAC name of 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine (CID 77110534) is 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine.

What is the SMILES notation for 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine?

The canonical SMILES for 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine is NCC=CCN1CCCC(C(F)(F)F)C1.

What is the InChIKey of 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine?

The InChIKey is HFTHBKSRRQMGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2/c11-10(12,13)9-4-3-7-15(8-9)6-2-1-5-14/h1-2,9H,3-8,14H2.

What are the key properties of 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine?

4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine has a molecular weight of 222.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine is sourced from PubChem (CID 77110534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 77110534 — identifiers, structure, computed properties (public domain)

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