4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile

C13H19FN2 — CID 89060679

IUPAC4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile
SMILESC/C=C(F)\C=C/CCC1(C#N)CCNCC1
InChIInChI=1S/C13H19FN2/c1-2-12(14)5-3-4-6-13(11-15)7-9-16-10-8-13/h2-3,5,16H,4,6-10H2,1H3/b5-3-,12-2+
InChIKeyPHQNKQZHNRYVRG-KQKXCABESA-N
MW222.31 g/mol
LogP3.09
Rot. Bonds4

About 4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile

4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile (PubChem CID 89060679) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile
PubChem CID89060679
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile
SMILESC/C=C(F)\C=C/CCC1(C#N)CCNCC1
InChIInChI=1S/C13H19FN2/c1-2-12(14)5-3-4-6-13(11-15)7-9-16-10-8-13/h2-3,5,16H,4,6-10H2,1H3/b5-3-,12-2+
InChIKeyPHQNKQZHNRYVRG-KQKXCABESA-N
XLogP3.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile (CID 89060679) is 4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile is C/C=C(F)\C=C/CCC1(C#N)CCNCC1.
What is the InChIKey of 4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile?
The InChIKey is PHQNKQZHNRYVRG-KQKXCABESA-N. The full InChI is InChI=1S/C13H19FN2/c1-2-12(14)5-3-4-6-13(11-15)7-9-16-10-8-13/h2-3,5,16H,4,6-10H2,1H3/b5-3-,12-2+.
What are the key properties of 4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile?
4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile has a molecular weight of 222.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile is sourced from PubChem (CID 89060679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).