6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine

C21H27F2N — CID 129156390

IUPAC6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine
SMILESCCC=CCC1CC(F)=CC(F)=C1C1=CC=CCN1CC=CCC
InChIInChI=1S/C21H27F2N/c1-3-5-7-11-17-15-18(22)16-19(23)21(17)20-12-8-10-14-24(20)13-9-6-4-2/h5-10,12,16-17H,3-4,11,13-15H2,1-2H3
InChIKeyAIORFYPNLQMGSO-UHFFFAOYSA-N
MW331.45 g/mol
LogP6.16
Rot. Bonds7

About 6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine

6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine (PubChem CID 129156390) has the molecular formula C21H27F2N and a molecular weight of 331.45 g/mol. Its IUPAC name is 6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine.

Molecular Properties

Compound Name6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine
PubChem CID129156390
Molecular FormulaC21H27F2N
Molecular Weight331.45 g/mol
Exact Mass331.21
IUPAC Name6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine
SMILESCCC=CCC1CC(F)=CC(F)=C1C1=CC=CCN1CC=CCC
InChIInChI=1S/C21H27F2N/c1-3-5-7-11-17-15-18(22)16-19(23)21(17)20-12-8-10-14-24(20)13-9-6-4-2/h5-10,12,16-17H,3-4,11,13-15H2,1-2H3
InChIKeyAIORFYPNLQMGSO-UHFFFAOYSA-N
XLogP6.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.45
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine?
The IUPAC name of 6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine (CID 129156390) is 6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine.
What is the SMILES notation for 6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine?
The canonical SMILES for 6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine is CCC=CCC1CC(F)=CC(F)=C1C1=CC=CCN1CC=CCC.
What is the InChIKey of 6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine?
The InChIKey is AIORFYPNLQMGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N/c1-3-5-7-11-17-15-18(22)16-19(23)21(17)20-12-8-10-14-24(20)13-9-6-4-2/h5-10,12,16-17H,3-4,11,13-15H2,1-2H3.
What are the key properties of 6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine?
6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine has a molecular weight of 331.45 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine is sourced from PubChem (CID 129156390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).