N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane

C₂₀H₃₅F₃N₂O — CID 142906943

About N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane

N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane (PubChem CID 142906943) has the molecular formula C₂₀H₃₅F₃N₂O and a molecular weight of 376.51 g/mol. Its IUPAC name is N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane
• PubChem CID: 142906943
• Molecular Formula: C₂₀H₃₅F₃N₂O
• Molecular Weight: 376.51 g/mol
• Exact Mass: 376.27
• IUPAC Name: N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane
• SMILES: C/C=C\C=C/C(C)CN(C1CCNCC1)C1CCOCC1.CC(F)(F)F
• InChI: InChI=1S/C18H32N2O.C2H3F3/c1-3-4-5-6-16(2)15-20(17-7-11-19-12-8-17)18-9-13-21-14-10-18;1-2(3,4)5/h3-6,16-19H,7-15H2,1-2H3;1H3/b4-3-,6-5-
• InChIKey: PLSTVVDTNIJYIQ-LMOCLWJBSA-N
• XLogP: 4.56
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.51
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane?

The IUPAC name of N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane (CID 142906943) is N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane.

What is the SMILES notation for N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane?

The canonical SMILES for N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane is C/C=C\C=C/C(C)CN(C1CCNCC1)C1CCOCC1.CC(F)(F)F.

What is the InChIKey of N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane?

The InChIKey is PLSTVVDTNIJYIQ-LMOCLWJBSA-N. The full InChI is InChI=1S/C18H32N2O.C2H3F3/c1-3-4-5-6-16(2)15-20(17-7-11-19-12-8-17)18-9-13-21-14-10-18;1-2(3,4)5/h3-6,16-19H,7-15H2,1-2H3;1H3/b4-3-,6-5-;.

What are the key properties of N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane?

N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane has a molecular weight of 376.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z,5Z)-2-methylhepta-3,5-dienyl]-N-(oxan-4-yl)piperidin-4-amine;1,1,1-trifluoroethane is sourced from PubChem (CID 142906943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142906943 — identifiers, structure, computed properties (public domain)

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