2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine

C13H20FN — CID 166963559

IUPAC2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine
SMILESC=C/C(=C\C(F)=C/C)C1CCCCN1C
InChIInChI=1S/C13H20FN/c1-4-11(10-12(14)5-2)13-8-6-7-9-15(13)3/h4-5,10,13H,1,6-9H2,2-3H3/b11-10+,12-5+
InChIKeyBVIVYZDPPCCQQS-BVCYIJEXSA-N
MW209.31 g/mol
LogP3.46
Rot. Bonds3

About 2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine

2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine (PubChem CID 166963559) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine.

Molecular Properties

Compound Name2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine
PubChem CID166963559
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine
SMILESC=C/C(=C\C(F)=C/C)C1CCCCN1C
InChIInChI=1S/C13H20FN/c1-4-11(10-12(14)5-2)13-8-6-7-9-15(13)3/h4-5,10,13H,1,6-9H2,2-3H3/b11-10+,12-5+
InChIKeyBVIVYZDPPCCQQS-BVCYIJEXSA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine?
The IUPAC name of 2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine (CID 166963559) is 2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine.
What is the SMILES notation for 2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine?
The canonical SMILES for 2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine is C=C/C(=C\C(F)=C/C)C1CCCCN1C.
What is the InChIKey of 2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine?
The InChIKey is BVIVYZDPPCCQQS-BVCYIJEXSA-N. The full InChI is InChI=1S/C13H20FN/c1-4-11(10-12(14)5-2)13-8-6-7-9-15(13)3/h4-5,10,13H,1,6-9H2,2-3H3/b11-10+,12-5+.
What are the key properties of 2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine?
2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine has a molecular weight of 209.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperidine is sourced from PubChem (CID 166963559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).