1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene

C27H40F2 — CID 67680833

IUPAC1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene
SMILESCCCCCC1CCC(C2CCC(C/C=C\Cc3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H40F2/c1-2-3-4-7-21-10-15-24(16-11-21)25-17-12-22(13-18-25)8-5-6-9-23-14-19-26(28)27(29)20-23/h5-6,14,19-22,24-25H,2-4,7-13,15-18H2,1H3/b6-5-
InChIKeyFODGSQLKYUULFN-WAYWQWQTSA-N
MW402.61 g/mol
LogP8.65
Rot. Bonds9

About 1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene

1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene (PubChem CID 67680833) has the molecular formula C27H40F2 and a molecular weight of 402.61 g/mol. Its IUPAC name is 1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene
PubChem CID67680833
Molecular FormulaC27H40F2
Molecular Weight402.61 g/mol
Exact Mass402.31
IUPAC Name1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene
SMILESCCCCCC1CCC(C2CCC(C/C=C\Cc3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H40F2/c1-2-3-4-7-21-10-15-24(16-11-21)25-17-12-22(13-18-25)8-5-6-9-23-14-19-26(28)27(29)20-23/h5-6,14,19-22,24-25H,2-4,7-13,15-18H2,1H3/b6-5-
InChIKeyFODGSQLKYUULFN-WAYWQWQTSA-N
XLogP8.65
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 ≤ 58.65
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

1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene
CID 54497381
1-pentyl-4-[(Z)-4-(4-pentylcyclohexyl)but-2-enyl]benzene
CID 173321823
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-2-enyl]benzene
CID 57097862
4-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-1-pentylsilinane
CID 54734202
1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-2-enyl]-4-fluorobenzene
CID 54259474
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 125478979
4-[(Z)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-2-enyl]benzonitrile
CID 67680855
2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
CID 19738712
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene?
The IUPAC name of 1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene (CID 67680833) is 1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene is CCCCCC1CCC(C2CCC(C/C=C\Cc3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene?
The InChIKey is FODGSQLKYUULFN-WAYWQWQTSA-N. The full InChI is InChI=1S/C27H40F2/c1-2-3-4-7-21-10-15-24(16-11-21)25-17-12-22(13-18-25)8-5-6-9-23-14-19-26(28)27(29)20-23/h5-6,14,19-22,24-25H,2-4,7-13,15-18H2,1H3/b6-5-.
What are the key properties of 1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene?
1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene has a molecular weight of 402.61 g/mol, XLogP of 8.65, 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-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene is sourced from PubChem (CID 67680833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).