2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

C26H41F3O — CID 67865831

IUPAC2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1
InChIInChI=1S/C26H41F3O/c1-2-3-4-5-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-17-25(18-16-24)30-19-26(27,28)29/h15-17,20-23,25H,2-14,18-19H2,1H3
InChIKeyVRFMFKRBGBURCX-UHFFFAOYSA-N
MW426.61 g/mol
LogP8.40
Rot. Bonds9

About 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 67865831) has the molecular formula C26H41F3O and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID67865831
Molecular FormulaC26H41F3O
Molecular Weight426.61 g/mol
Exact Mass426.31
IUPAC Name2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1
InChIInChI=1S/C26H41F3O/c1-2-3-4-5-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-17-25(18-16-24)30-19-26(27,28)29/h15-17,20-23,25H,2-14,18-19H2,1H3
InChIKeyVRFMFKRBGBURCX-UHFFFAOYSA-N
XLogP8.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene with MolForge

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Related Compounds

2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599971
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
CID 20599973
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
6,6-Difluoro-2-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-5-methyl-2,3-dihydropyran
CID 53709254
2-(4-Propylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 53788398
1-Cyclohexyl-4-(4-ethoxy-5,5,5-trifluoropent-1-enyl)cyclohexane
CID 53842951
6,6-Difluoro-5-methyl-2-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2,3-dihydropyran
CID 53984882
6,6-Difluoro-5-methyl-2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-dihydropyran
CID 53987618
6,6-Difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2,3-dihydropyran
CID 54228211
1-Cyclohexyl-4-(5,5,5-trifluoro-4-propoxypent-1-enyl)cyclohexane
CID 54396473
2-[4-(3,3-Difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran
CID 54424465

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 67865831) is 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCCCCCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1.
What is the InChIKey of 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is VRFMFKRBGBURCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3O/c1-2-3-4-5-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-17-25(18-16-24)30-19-26(27,28)29/h15-17,20-23,25H,2-14,18-19H2,1H3.
What are the key properties of 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 426.61 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 67865831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).