1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene

C36H53F — CID 21265220

IUPAC1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
SMILESCCCCCCC1CCC(c2ccc(CCc3ccc(C4CCC(CCCCF)CC4)cc3)cc2)CC1
InChIInChI=1S/C36H53F/c1-2-3-4-5-8-29-12-20-33(21-13-29)35-24-16-31(17-25-35)10-11-32-18-26-36(27-19-32)34-22-14-30(15-23-34)9-6-7-28-37/h16-19,24-27,29-30,33-34H,2-15,20-23,28H2,1H3
InChIKeyHKOQGUQCCBTRKZ-UHFFFAOYSA-N
MW504.82 g/mol
LogP11.13
Rot. Bonds14

About 1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene

1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene (PubChem CID 21265220) has the molecular formula C36H53F and a molecular weight of 504.82 g/mol. Its IUPAC name is 1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
PubChem CID21265220
Molecular FormulaC36H53F
Molecular Weight504.82 g/mol
Exact Mass504.41
IUPAC Name1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
SMILESCCCCCCC1CCC(c2ccc(CCc3ccc(C4CCC(CCCCF)CC4)cc3)cc2)CC1
InChIInChI=1S/C36H53F/c1-2-3-4-5-8-29-12-20-33(21-13-29)35-24-16-31(17-25-35)10-11-32-18-26-36(27-19-32)34-22-14-30(15-23-34)9-6-7-28-37/h16-19,24-27,29-30,33-34H,2-15,20-23,28H2,1H3
InChIKeyHKOQGUQCCBTRKZ-UHFFFAOYSA-N
XLogP11.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.82
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 21265277
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene
CID 88511829
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene?
The IUPAC name of 1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene (CID 21265220) is 1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene.
What is the SMILES notation for 1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene?
The canonical SMILES for 1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene is CCCCCCC1CCC(c2ccc(CCc3ccc(C4CCC(CCCCF)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene?
The InChIKey is HKOQGUQCCBTRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53F/c1-2-3-4-5-8-29-12-20-33(21-13-29)35-24-16-31(17-25-35)10-11-32-18-26-36(27-19-32)34-22-14-30(15-23-34)9-6-7-28-37/h16-19,24-27,29-30,33-34H,2-15,20-23,28H2,1H3.
What are the key properties of 1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene?
1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene has a molecular weight of 504.82 g/mol, XLogP of 11.13, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene is sourced from PubChem (CID 21265220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).