1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene

C19H30F2 — CID 18940005

IUPAC1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene
SMILESCCCCCCCC1CCC(C2(F)C=CCC=C2F)CC1
InChIInChI=1S/C19H30F2/c1-2-3-4-5-6-9-16-11-13-17(14-12-16)19(21)15-8-7-10-18(19)20/h8,10,15-17H,2-7,9,11-14H2,1H3
InChIKeyCUQMXGFNATUPHZ-UHFFFAOYSA-N
MW296.45 g/mol
LogP6.67
Rot. Bonds7

About 1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene

1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene (PubChem CID 18940005) has the molecular formula C19H30F2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene
PubChem CID18940005
Molecular FormulaC19H30F2
Molecular Weight296.45 g/mol
Exact Mass296.23
IUPAC Name1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene
SMILESCCCCCCCC1CCC(C2(F)C=CCC=C2F)CC1
InChIInChI=1S/C19H30F2/c1-2-3-4-5-6-9-16-11-13-17(14-12-16)19(21)15-8-7-10-18(19)20/h8,10,15-17H,2-7,9,11-14H2,1H3
InChIKeyCUQMXGFNATUPHZ-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 56.67
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-(4-heptylcyclohexyl)cyclohexa-1,4-diene?
The IUPAC name of 1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene (CID 18940005) is 1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene?
The canonical SMILES for 1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene is CCCCCCCC1CCC(C2(F)C=CCC=C2F)CC1.
What is the InChIKey of 1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene?
The InChIKey is CUQMXGFNATUPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2/c1-2-3-4-5-6-9-16-11-13-17(14-12-16)19(21)15-8-7-10-18(19)20/h8,10,15-17H,2-7,9,11-14H2,1H3.
What are the key properties of 1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene?
1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene has a molecular weight of 296.45 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene is sourced from PubChem (CID 18940005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).