1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene

C27H40F2 — CID 54184964

IUPAC1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
SMILESCCCCCCCC1CCC(C=CC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H40F2/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-19-26(28)27(29)20-25/h12-13,18-24H,2-11,14-17H2,1H3
InChIKeyPELMFMJPKNJGAF-UHFFFAOYSA-N
MW402.61 g/mol
LogP8.96
Rot. Bonds9

About 1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene

1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene (PubChem CID 54184964) has the molecular formula C27H40F2 and a molecular weight of 402.61 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
PubChem CID54184964
Molecular FormulaC27H40F2
Molecular Weight402.61 g/mol
Exact Mass402.31
IUPAC Name1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
SMILESCCCCCCCC1CCC(C=CC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H40F2/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-19-26(28)27(29)20-25/h12-13,18-24H,2-11,14-17H2,1H3
InChIKeyPELMFMJPKNJGAF-UHFFFAOYSA-N
XLogP8.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.61
LogP ≤ 58.96
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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Related Compounds

1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene (CID 54184964) is 1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene is CCCCCCCC1CCC(C=CC2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene?
The InChIKey is PELMFMJPKNJGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-19-26(28)27(29)20-25/h12-13,18-24H,2-11,14-17H2,1H3.
What are the key properties of 1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene?
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene has a molecular weight of 402.61 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene is sourced from PubChem (CID 54184964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).