(E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one

C15H20FNO — CID 130216716

IUPAC(E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one
SMILESC=C/C(=C\C=C\F)C1CCN(C(=O)/C=C/C)CC1
InChIInChI=1S/C15H20FNO/c1-3-6-15(18)17-11-8-14(9-12-17)13(4-2)7-5-10-16/h3-7,10,14H,2,8-9,11-12H2,1H3/b6-3+,10-5+,13-7+
InChIKeySKFHWFRCVBBEFN-SZALHVSLSA-N
MW249.33 g/mol
LogP3.40
Rot. Bonds4

About (E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one

(E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one (PubChem CID 130216716) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is (E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one
PubChem CID130216716
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name(E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one
SMILESC=C/C(=C\C=C\F)C1CCN(C(=O)/C=C/C)CC1
InChIInChI=1S/C15H20FNO/c1-3-6-15(18)17-11-8-14(9-12-17)13(4-2)7-5-10-16/h3-7,10,14H,2,8-9,11-12H2,1H3/b6-3+,10-5+,13-7+
InChIKeySKFHWFRCVBBEFN-SZALHVSLSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.40
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'}

Analyze (E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one with MolForge

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Related Compounds

(2E,4E,8Z)-1-piperidin-1-yltetradeca-2,4,8-trien-1-one
CID 11173777
(2E,4Z-Decadienoyl)piperidine
CID 21634287
Neopellitorine B
CID 11118018
2,4-Decadienoic acid piperidide
CID 73816694
(2E)-5,9-dimethyl-1-piperidin-1-yldeca-2,8-dien-1-one
CID 12575259
(2E,4E)-5,9-dimethyl-1-piperidin-1-yldeca-2,4,8-trien-1-one
CID 44561415
(2E,4E,8Z,11Z)-1-piperidin-1-yltetradeca-2,4,8,11-tetraen-1-one
CID 11403481
1-Piperidin-1-yldeca-2,4,8-trien-1-one
CID 163073268
N-acetyltetrahydroisoquinoline
CID 70473524
Cyclopenten-1-yl-[4-(fluoromethyl)piperidin-1-yl]methanone
CID 126791044
(4,4-Difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 70224442
4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one
CID 91011503

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one (CID 130216716) is (E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one is C=C/C(=C\C=C\F)C1CCN(C(=O)/C=C/C)CC1.
What is the InChIKey of (E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is SKFHWFRCVBBEFN-SZALHVSLSA-N. The full InChI is InChI=1S/C15H20FNO/c1-3-6-15(18)17-11-8-14(9-12-17)13(4-2)7-5-10-16/h3-7,10,14H,2,8-9,11-12H2,1H3/b6-3+,10-5+,13-7+.
What are the key properties of (E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one?
(E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 249.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 130216716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).