4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene

C32H51F — CID 19987960

IUPAC4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene
SMILESCCCCCCc1ccc(CCC2=CCC(CCC3CCC(CCCC)CC3)CC2)cc1F
InChIInChI=1S/C32H51F/c1-3-5-7-8-10-31-24-23-30(25-32(31)33)22-21-29-19-17-28(18-20-29)16-15-27-13-11-26(12-14-27)9-6-4-2/h19,23-28H,3-18,20-22H2,1-2H3
InChIKeyPXMXYEVBLITKDS-UHFFFAOYSA-N
MW454.76 g/mol
LogP10.38
Rot. Bonds14

About 4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene

4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene (PubChem CID 19987960) has the molecular formula C32H51F and a molecular weight of 454.76 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene.

Molecular Properties

Compound Name4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene
PubChem CID19987960
Molecular FormulaC32H51F
Molecular Weight454.76 g/mol
Exact Mass454.40
IUPAC Name4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene
SMILESCCCCCCc1ccc(CCC2=CCC(CCC3CCC(CCCC)CC3)CC2)cc1F
InChIInChI=1S/C32H51F/c1-3-5-7-8-10-31-24-23-30(25-32(31)33)22-21-29-19-17-28(18-20-29)16-15-27-13-11-26(12-14-27)9-6-4-2/h19,23-28H,3-18,20-22H2,1-2H3
InChIKeyPXMXYEVBLITKDS-UHFFFAOYSA-N
XLogP10.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.76
LogP ≤ 510.38
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-butyl-4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluorobenzene
CID 19987957
1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene
CID 19988134
4-[2-(4-decylcyclohexen-1-yl)ethyl]-1,2-difluorobenzene
CID 67831361
1-[2-[4-[2-(4-decylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-fluorobenzene
CID 19988202
4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-methylbenzene
CID 19987944
2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile
CID 19987994
1-butyl-4-[2-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]ethyl]-2-fluorobenzene
CID 19988165
1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene
CID 19987993
1-[2-(4-decylcyclohexen-1-yl)ethyl]-4-fluorobenzene
CID 19987921
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
CID 18647719
1-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19988035
2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile
CID 19988187

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene?
The IUPAC name of 4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene (CID 19987960) is 4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene.
What is the SMILES notation for 4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene?
The canonical SMILES for 4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene is CCCCCCc1ccc(CCC2=CCC(CCC3CCC(CCCC)CC3)CC2)cc1F.
What is the InChIKey of 4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene?
The InChIKey is PXMXYEVBLITKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51F/c1-3-5-7-8-10-31-24-23-30(25-32(31)33)22-21-29-19-17-28(18-20-29)16-15-27-13-11-26(12-14-27)9-6-4-2/h19,23-28H,3-18,20-22H2,1-2H3.
What are the key properties of 4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene?
4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene has a molecular weight of 454.76 g/mol, XLogP of 10.38, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene is sourced from PubChem (CID 19987960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).