1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene

C32H46F2 — CID 77417388

IUPAC1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
SMILESCCC1CCC(C=CCCc2ccc(C3=CCC(C4CCC(CC)CC4)CC3)c(F)c2F)CC1
InChIInChI=1S/C32H46F2/c1-3-23-9-11-25(12-10-23)7-5-6-8-29-21-22-30(32(34)31(29)33)28-19-17-27(18-20-28)26-15-13-24(4-2)14-16-26/h5,7,19,21-27H,3-4,6,8-18,20H2,1-2H3
InChIKeyBNIDRLQUASAAGP-UHFFFAOYSA-N
MW468.72 g/mol
LogP10.07
Rot. Bonds8

About 1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene

1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene (PubChem CID 77417388) has the molecular formula C32H46F2 and a molecular weight of 468.72 g/mol. Its IUPAC name is 1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
PubChem CID77417388
Molecular FormulaC32H46F2
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
SMILESCCC1CCC(C=CCCc2ccc(C3=CCC(C4CCC(CC)CC4)CC3)c(F)c2F)CC1
InChIInChI=1S/C32H46F2/c1-3-23-9-11-25(12-10-23)7-5-6-8-29-21-22-30(32(34)31(29)33)28-19-17-27(18-20-28)26-15-13-24(4-2)14-16-26/h5,7,19,21-27H,3-4,6,8-18,20H2,1-2H3
InChIKeyBNIDRLQUASAAGP-UHFFFAOYSA-N
XLogP10.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631739
1-[4-(4-but-3-enylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 77417239
1-[4-(4-butylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 77417237
2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
CID 76631726
2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene
CID 76631803
1-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene
CID 118316610
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene
CID 67740005
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
CID 67739959

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene?
The IUPAC name of 1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene (CID 77417388) is 1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene?
The canonical SMILES for 1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene is CCC1CCC(C=CCCc2ccc(C3=CCC(C4CCC(CC)CC4)CC3)c(F)c2F)CC1.
What is the InChIKey of 1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene?
The InChIKey is BNIDRLQUASAAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F2/c1-3-23-9-11-25(12-10-23)7-5-6-8-29-21-22-30(32(34)31(29)33)28-19-17-27(18-20-28)26-15-13-24(4-2)14-16-26/h5,7,19,21-27H,3-4,6,8-18,20H2,1-2H3.
What are the key properties of 1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene?
1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene has a molecular weight of 468.72 g/mol, XLogP of 10.07, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene is sourced from PubChem (CID 77417388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).