(E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one

C14H22FNO — CID 166838462

IUPAC(E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one
SMILESCC/C=C(/F)C(C(=O)N1CCCCC1)=C(C)C
InChIInChI=1S/C14H22FNO/c1-4-8-12(15)13(11(2)3)14(17)16-9-6-5-7-10-16/h8H,4-7,9-10H2,1-3H3/b12-8+
InChIKeyCBBFHIZCWMPQPQ-XYOKQWHBSA-N
MW239.33 g/mol
LogP3.60
Rot. Bonds3

About (E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one

(E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one (PubChem CID 166838462) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is (E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one.

Molecular Properties

Compound Name(E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one
PubChem CID166838462
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name(E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one
SMILESCC/C=C(/F)C(C(=O)N1CCCCC1)=C(C)C
InChIInChI=1S/C14H22FNO/c1-4-8-12(15)13(11(2)3)14(17)16-9-6-5-7-10-16/h8H,4-7,9-10H2,1-3H3/b12-8+
InChIKeyCBBFHIZCWMPQPQ-XYOKQWHBSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-5,9-dimethyl-1-piperidin-1-yldeca-2,4,8-trien-1-one
CID 44561415
(4,4-Difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 70224442
1-(4-Ethylidene-3-methylidenepiperidin-1-yl)-2,2,2-trifluoroethanone
CID 123837083
(6-Fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone
CID 129084394
(2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one
CID 129084636
(Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one
CID 129084795
(E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one
CID 130216716
1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone
CID 130217046
(E,2Z)-2-ethylidene-3-fluoro-N-(1-methylpiperidin-4-yl)-N-propan-2-ylpent-3-enamide
CID 132078819
(2Z)-4-fluoro-2-(1-fluoroethenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 142320999
(2,6-Difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
CID 142404137
(2E)-2-[(Z)-but-2-en-2-yl]-N-(3,3-difluoropentyl)-N,4-dimethylpenta-2,4-dienamide;ethane
CID 144144280

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one?
The IUPAC name of (E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one (CID 166838462) is (E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one.
What is the SMILES notation for (E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one?
The canonical SMILES for (E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one is CC/C=C(/F)C(C(=O)N1CCCCC1)=C(C)C.
What is the InChIKey of (E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one?
The InChIKey is CBBFHIZCWMPQPQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H22FNO/c1-4-8-12(15)13(11(2)3)14(17)16-9-6-5-7-10-16/h8H,4-7,9-10H2,1-3H3/b12-8+.
What are the key properties of (E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one?
(E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one has a molecular weight of 239.33 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one is sourced from PubChem (CID 166838462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).