1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one

C15H20F3NO2 — CID 145107930

IUPAC1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one
SMILESC=C/C=C(C(=C/C)\OCCN1CCC(=O)CC1)/C(F)(F)F
InChIInChI=1S/C15H20F3NO2/c1-3-5-13(15(16,17)18)14(4-2)21-11-10-19-8-6-12(20)7-9-19/h3-5H,1,6-11H2,2H3/b13-5+,14-4+
InChIKeyWBQMCUOSJPKWFR-NLRFLIHESA-N
MW303.32 g/mol
LogP3.25
Rot. Bonds6

About 1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one

1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one (PubChem CID 145107930) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one
PubChem CID145107930
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one
SMILESC=C/C=C(C(=C/C)\OCCN1CCC(=O)CC1)/C(F)(F)F
InChIInChI=1S/C15H20F3NO2/c1-3-5-13(15(16,17)18)14(4-2)21-11-10-19-8-6-12(20)7-9-19/h3-5H,1,6-11H2,2H3/b13-5+,14-4+
InChIKeyWBQMCUOSJPKWFR-NLRFLIHESA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine
CID 145108003
1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one
CID 162576007
(4Z)-3-methylidene-6-(2-piperidin-1-ylethoxy)hepta-4,6-dien-2-one
CID 141825117

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one?
The IUPAC name of 1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one (CID 145107930) is 1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one.
What is the SMILES notation for 1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one?
The canonical SMILES for 1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one is C=C/C=C(C(=C/C)\OCCN1CCC(=O)CC1)/C(F)(F)F.
What is the InChIKey of 1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one?
The InChIKey is WBQMCUOSJPKWFR-NLRFLIHESA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-3-5-13(15(16,17)18)14(4-2)21-11-10-19-8-6-12(20)7-9-19/h3-5H,1,6-11H2,2H3/b13-5+,14-4+.
What are the key properties of 1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one?
1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one has a molecular weight of 303.32 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidin-4-one is sourced from PubChem (CID 145107930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).