1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene

C21H34F2 — CID 18940109

IUPAC1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene
SMILESCCCCCCCC1CCC(CCC2(F)C=CCC=C2F)CC1
InChIInChI=1S/C21H34F2/c1-2-3-4-5-6-9-18-11-13-19(14-12-18)15-17-21(23)16-8-7-10-20(21)22/h8,10,16,18-19H,2-7,9,11-15,17H2,1H3
InChIKeyLJRZJLHFRRHKPE-UHFFFAOYSA-N
MW324.50 g/mol
LogP7.46
Rot. Bonds9

About 1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene

1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene (PubChem CID 18940109) has the molecular formula C21H34F2 and a molecular weight of 324.50 g/mol. Its IUPAC name is 1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene
PubChem CID18940109
Molecular FormulaC21H34F2
Molecular Weight324.50 g/mol
Exact Mass324.26
IUPAC Name1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene
SMILESCCCCCCCC1CCC(CCC2(F)C=CCC=C2F)CC1
InChIInChI=1S/C21H34F2/c1-2-3-4-5-6-9-18-11-13-19(14-12-18)15-17-21(23)16-8-7-10-20(21)22/h8,10,16,18-19H,2-7,9,11-15,17H2,1H3
InChIKeyLJRZJLHFRRHKPE-UHFFFAOYSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene?
The IUPAC name of 1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene (CID 18940109) is 1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene.
What is the SMILES notation for 1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene?
The canonical SMILES for 1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene is CCCCCCCC1CCC(CCC2(F)C=CCC=C2F)CC1.
What is the InChIKey of 1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene?
The InChIKey is LJRZJLHFRRHKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2/c1-2-3-4-5-6-9-18-11-13-19(14-12-18)15-17-21(23)16-8-7-10-20(21)22/h8,10,16,18-19H,2-7,9,11-15,17H2,1H3.
What are the key properties of 1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene?
1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene has a molecular weight of 324.50 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene is sourced from PubChem (CID 18940109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).