1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one

C13H18F3NO2 — CID 162576007

IUPAC1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one
SMILESC=C(OCCN1CCC(=O)CC1)/C(=C\C)C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-3-12(13(14,15)16)10(2)19-9-8-17-6-4-11(18)5-7-17/h3H,2,4-9H2,1H3/b12-3+
InChIKeyHYVSNDBDKTYFBY-KGVSQERTSA-N
MW277.29 g/mol
LogP2.69
Rot. Bonds5

About 1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one

1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one (PubChem CID 162576007) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one
PubChem CID162576007
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one
SMILESC=C(OCCN1CCC(=O)CC1)/C(=C\C)C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-3-12(13(14,15)16)10(2)19-9-8-17-6-4-11(18)5-7-17/h3H,2,4-9H2,1H3/b12-3+
InChIKeyHYVSNDBDKTYFBY-KGVSQERTSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one?
The IUPAC name of 1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one (CID 162576007) is 1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one.
What is the SMILES notation for 1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one?
The canonical SMILES for 1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one is C=C(OCCN1CCC(=O)CC1)/C(=C\C)C(F)(F)F.
What is the InChIKey of 1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one?
The InChIKey is HYVSNDBDKTYFBY-KGVSQERTSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-3-12(13(14,15)16)10(2)19-9-8-17-6-4-11(18)5-7-17/h3H,2,4-9H2,1H3/b12-3+.
What are the key properties of 1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one?
1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one has a molecular weight of 277.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]oxyethyl]piperidin-4-one is sourced from PubChem (CID 162576007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).