4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine

C15H22F3NO — CID 139437788

IUPAC4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine
SMILESC=C/C(=C\C=C(C)C)OC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H22F3NO/c1-4-13(6-5-12(2)3)20-14-7-9-19(10-8-14)11-15(16,17)18/h4-6,14H,1,7-11H2,2-3H3/b13-6+
InChIKeySZWDUXJNUHJJFD-AWNIVKPZSA-N
MW289.34 g/mol
LogP4.07
Rot. Bonds5

About 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine

4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine (PubChem CID 139437788) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine.

Molecular Properties

Compound Name4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine
PubChem CID139437788
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine
SMILESC=C/C(=C\C=C(C)C)OC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H22F3NO/c1-4-13(6-5-12(2)3)20-14-7-9-19(10-8-14)11-15(16,17)18/h4-6,14H,1,7-11H2,2-3H3/b13-6+
InChIKeySZWDUXJNUHJJFD-AWNIVKPZSA-N
XLogP4.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine?
The IUPAC name of 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine (CID 139437788) is 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine.
What is the SMILES notation for 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine?
The canonical SMILES for 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine is C=C/C(=C\C=C(C)C)OC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine?
The InChIKey is SZWDUXJNUHJJFD-AWNIVKPZSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-4-13(6-5-12(2)3)20-14-7-9-19(10-8-14)11-15(16,17)18/h4-6,14H,1,7-11H2,2-3H3/b13-6+.
What are the key properties of 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine?
4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine has a molecular weight of 289.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine is sourced from PubChem (CID 139437788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).