3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine

C20H28FN — CID 138507744

IUPAC3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine
SMILESC=C/C(F)=C\C=C/CN1CC(C)CC(CC2C=CC=CC2)C1
InChIInChI=1S/C20H28FN/c1-3-20(21)11-7-8-12-22-15-17(2)13-19(16-22)14-18-9-5-4-6-10-18/h3-9,11,17-19H,1,10,12-16H2,2H3/b8-7-,20-11+
InChIKeyMNNOYGVYZUUTTP-SZANKJDSSA-N
MW301.45 g/mol
LogP5.06
Rot. Bonds6

About 3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine

3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine (PubChem CID 138507744) has the molecular formula C20H28FN and a molecular weight of 301.45 g/mol. Its IUPAC name is 3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine.

Molecular Properties

Compound Name3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine
PubChem CID138507744
Molecular FormulaC20H28FN
Molecular Weight301.45 g/mol
Exact Mass301.22
IUPAC Name3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine
SMILESC=C/C(F)=C\C=C/CN1CC(C)CC(CC2C=CC=CC2)C1
InChIInChI=1S/C20H28FN/c1-3-20(21)11-7-8-12-22-15-17(2)13-19(16-22)14-18-9-5-4-6-10-18/h3-9,11,17-19H,1,10,12-16H2,2H3/b8-7-,20-11+
InChIKeyMNNOYGVYZUUTTP-SZANKJDSSA-N
XLogP5.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.45
LogP ≤ 55.06
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 3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine?
The IUPAC name of 3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine (CID 138507744) is 3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine.
What is the SMILES notation for 3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine?
The canonical SMILES for 3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine is C=C/C(F)=C\C=C/CN1CC(C)CC(CC2C=CC=CC2)C1.
What is the InChIKey of 3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine?
The InChIKey is MNNOYGVYZUUTTP-SZANKJDSSA-N. The full InChI is InChI=1S/C20H28FN/c1-3-20(21)11-7-8-12-22-15-17(2)13-19(16-22)14-18-9-5-4-6-10-18/h3-9,11,17-19H,1,10,12-16H2,2H3/b8-7-,20-11+.
What are the key properties of 3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine?
3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine has a molecular weight of 301.45 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine is sourced from PubChem (CID 138507744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).