1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one

C17H19F3N2O2 — CID 86636704

IUPAC1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F3N2O2/c1-2-4-16(23)22-9-7-15(8-10-22)21-24-12-13-5-3-6-14(11-13)17(18,19)20/h2-3,5-6,11H,1,4,7-10,12H2
InChIKeyAKCFPLUSEVUMOO-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.78
Rot. Bonds5

About 1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one

1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one (PubChem CID 86636704) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one
PubChem CID86636704
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F3N2O2/c1-2-4-16(23)22-9-7-15(8-10-22)21-24-12-13-5-3-6-14(11-13)17(18,19)20/h2-3,5-6,11H,1,4,7-10,12H2
InChIKeyAKCFPLUSEVUMOO-UHFFFAOYSA-N
XLogP3.78
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride
CID 87660268
3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
CID 87661086
3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
CID 87661563
tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate
CID 86636701
[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate
CID 58378614
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine
CID 2765011
3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-ol
CID 147053798
[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate
CID 87367729
1-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 21390568
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
CID 86656254
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one (CID 86636704) is 1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one?
The InChIKey is AKCFPLUSEVUMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-2-4-16(23)22-9-7-15(8-10-22)21-24-12-13-5-3-6-14(11-13)17(18,19)20/h2-3,5-6,11H,1,4,7-10,12H2.
What are the key properties of 1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one?
1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one has a molecular weight of 340.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 86636704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).