1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane

C27H35F — CID 54378638

IUPAC1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane
SMILESCCCCCC12CCC(c3cccc(-c4ccc(CC)cc4)c3F)(CC1)CC2
InChIInChI=1S/C27H35F/c1-3-5-6-14-26-15-18-27(19-16-26,20-17-26)24-9-7-8-23(25(24)28)22-12-10-21(4-2)11-13-22/h7-13H,3-6,14-20H2,1-2H3
InChIKeyUYIVPAUGIXTKOD-UHFFFAOYSA-N
MW378.58 g/mol
LogP8.23
Rot. Bonds7

About 1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane

1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane (PubChem CID 54378638) has the molecular formula C27H35F and a molecular weight of 378.58 g/mol. Its IUPAC name is 1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane
PubChem CID54378638
Molecular FormulaC27H35F
Molecular Weight378.58 g/mol
Exact Mass378.27
IUPAC Name1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane
SMILESCCCCCC12CCC(c3cccc(-c4ccc(CC)cc4)c3F)(CC1)CC2
InChIInChI=1S/C27H35F/c1-3-5-6-14-26-15-18-27(19-16-26,20-17-26)24-9-7-8-23(25(24)28)22-12-10-21(4-2)11-13-22/h7-13H,3-6,14-20H2,1-2H3
InChIKeyUYIVPAUGIXTKOD-UHFFFAOYSA-N
XLogP8.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 58.23
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

2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
CID 19849343
2-fluoro-4-[2-(4-nonyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
CID 19849368
2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
CID 19849361
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
7-(4-ethylphenyl)-1,2,8-trifluoro-3-pentylnaphthalene
CID 139861725
4-(9,9-dihexylfluoren-1-yl)phenol
CID 174851586
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
1,4-diethylbenzene;heptane
CID 175370860
1-ethyl-4-[2-(4-pentylcyclohexyl)phenyl]benzene
CID 154421706

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane?
The IUPAC name of 1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane (CID 54378638) is 1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane?
The canonical SMILES for 1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane is CCCCCC12CCC(c3cccc(-c4ccc(CC)cc4)c3F)(CC1)CC2.
What is the InChIKey of 1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane?
The InChIKey is UYIVPAUGIXTKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F/c1-3-5-6-14-26-15-18-27(19-16-26,20-17-26)24-9-7-8-23(25(24)28)22-12-10-21(4-2)11-13-22/h7-13H,3-6,14-20H2,1-2H3.
What are the key properties of 1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane?
1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane has a molecular weight of 378.58 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane is sourced from PubChem (CID 54378638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).