3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine

C12H17F2NO — CID 146189356

IUPAC3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine
SMILESC=C/C=C\C=C(/C)OC1CCNCC1(F)F
InChIInChI=1S/C12H17F2NO/c1-3-4-5-6-10(2)16-11-7-8-15-9-12(11,13)14/h3-6,11,15H,1,7-9H2,2H3/b5-4-,10-6+
InChIKeyMYFXFAQENVZPQY-VWJYOPCBSA-N
MW229.27 g/mol
LogP2.65
Rot. Bonds4

About 3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine

3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine (PubChem CID 146189356) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine.

Molecular Properties

Compound Name3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine
PubChem CID146189356
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine
SMILESC=C/C=C\C=C(/C)OC1CCNCC1(F)F
InChIInChI=1S/C12H17F2NO/c1-3-4-5-6-10(2)16-11-7-8-15-9-12(11,13)14/h3-6,11,15H,1,7-9H2,2H3/b5-4-,10-6+
InChIKeyMYFXFAQENVZPQY-VWJYOPCBSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine?
The IUPAC name of 3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine (CID 146189356) is 3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine.
What is the SMILES notation for 3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine?
The canonical SMILES for 3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine is C=C/C=C\C=C(/C)OC1CCNCC1(F)F.
What is the InChIKey of 3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine?
The InChIKey is MYFXFAQENVZPQY-VWJYOPCBSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-3-4-5-6-10(2)16-11-7-8-15-9-12(11,13)14/h3-6,11,15H,1,7-9H2,2H3/b5-4-,10-6+.
What are the key properties of 3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine?
3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine has a molecular weight of 229.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypiperidine is sourced from PubChem (CID 146189356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).