1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene

C29H43F — CID 19992676

IUPAC1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene
SMILESCC1CCC(C2CCC(/C=C/C3CCC(CCc4ccc(F)cc4)CC3)CC2)CC1
InChIInChI=1S/C29H43F/c1-22-2-16-27(17-3-22)28-18-12-25(13-19-28)10-8-23-4-6-24(7-5-23)9-11-26-14-20-29(30)21-15-26/h8,10,14-15,20-25,27-28H,2-7,9,11-13,16-19H2,1H3/b10-8+
InChIKeyCLSPUGJKSZLEJV-CSKARUKUSA-N
MW410.66 g/mol
LogP8.75
Rot. Bonds6

About 1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene

1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene (PubChem CID 19992676) has the molecular formula C29H43F and a molecular weight of 410.66 g/mol. Its IUPAC name is 1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene
PubChem CID19992676
Molecular FormulaC29H43F
Molecular Weight410.66 g/mol
Exact Mass410.33
IUPAC Name1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene
SMILESCC1CCC(C2CCC(/C=C/C3CCC(CCc4ccc(F)cc4)CC3)CC2)CC1
InChIInChI=1S/C29H43F/c1-22-2-16-27(17-3-22)28-18-12-25(13-19-28)10-8-23-4-6-24(7-5-23)9-11-26-14-20-29(30)21-15-26/h8,10,14-15,20-25,27-28H,2-7,9,11-13,16-19H2,1H3/b10-8+
InChIKeyCLSPUGJKSZLEJV-CSKARUKUSA-N
XLogP8.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.66
LogP ≤ 58.75
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

1-[2-[4-[4-[(E)-2-bromoethenyl]cyclohexyl]cyclohexyl]ethyl]-4-fluorobenzene
CID 18656555
1-fluoro-4-[2-[4-(2-fluoroethenyl)cyclohexyl]ethyl]benzene
CID 67859119
1-[2-(4-cyclohexylcyclohexyl)ethyl]-4-fluorobenzene
CID 57067777
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 22886911
1-methyl-4-[4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
CID 21136661
1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;molecular hydrogen
CID 159699937
ethane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 54345926
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
1-(2-fluoroethyl)-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
CID 54416262
2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
CID 18997894
1,3-difluoro-2-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 21136635
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene?
The IUPAC name of 1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene (CID 19992676) is 1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene is CC1CCC(C2CCC(/C=C/C3CCC(CCc4ccc(F)cc4)CC3)CC2)CC1.
What is the InChIKey of 1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene?
The InChIKey is CLSPUGJKSZLEJV-CSKARUKUSA-N. The full InChI is InChI=1S/C29H43F/c1-22-2-16-27(17-3-22)28-18-12-25(13-19-28)10-8-23-4-6-24(7-5-23)9-11-26-14-20-29(30)21-15-26/h8,10,14-15,20-25,27-28H,2-7,9,11-13,16-19H2,1H3/b10-8+.
What are the key properties of 1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene?
1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene has a molecular weight of 410.66 g/mol, XLogP of 8.75, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 19992676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).