3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one

C13H18FNO — CID 123695996

IUPAC3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one
SMILESCC=CC(F)=CC(C)C=C1CNCCC1=O
InChIInChI=1S/C13H18FNO/c1-3-4-12(14)8-10(2)7-11-9-15-6-5-13(11)16/h3-4,7-8,10,15H,5-6,9H2,1-2H3
InChIKeyFNUOCAMGBJIZQN-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.54
Rot. Bonds3

About 3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one

3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one (PubChem CID 123695996) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one.

Molecular Properties

Compound Name3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one
PubChem CID123695996
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one
SMILESCC=CC(F)=CC(C)C=C1CNCCC1=O
InChIInChI=1S/C13H18FNO/c1-3-4-12(14)8-10(2)7-11-9-15-6-5-13(11)16/h3-4,7-8,10,15H,5-6,9H2,1-2H3
InChIKeyFNUOCAMGBJIZQN-UHFFFAOYSA-N
XLogP2.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one
CID 142137775
(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one
CID 143923274
1-(4-Fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one
CID 156874513
(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one
CID 143751641
1-(1,2,3,6-Tetrahydropyridin-5-yl)propan-1-one
CID 21284371
2-[[2-(2-Aminoethylamino)ethylamino]methyl]cyclohexa-2,4-dien-1-one
CID 21705327
4-Piperidin-4-ylcyclohexa-2,4-dien-1-one
CID 118207557
3-Methyl-4-piperidin-4-ylbut-3-en-2-one
CID 123794082
4-[2-(Pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
CID 129106832
(E)-1-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-1-one;hydrochloride
CID 141560934
(E)-4-methyl-1-piperidin-2-ylpent-1-en-3-one
CID 142388423
2-Methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen
CID 142482430

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one?
The IUPAC name of 3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one (CID 123695996) is 3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one.
What is the SMILES notation for 3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one?
The canonical SMILES for 3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one is CC=CC(F)=CC(C)C=C1CNCCC1=O.
What is the InChIKey of 3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one?
The InChIKey is FNUOCAMGBJIZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-3-4-12(14)8-10(2)7-11-9-15-6-5-13(11)16/h3-4,7-8,10,15H,5-6,9H2,1-2H3.
What are the key properties of 3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one?
3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one has a molecular weight of 223.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one is sourced from PubChem (CID 123695996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).