1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane

C19H27F — CID 10826209

IUPAC1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane
SMILESCCCCCCCCC12CC(c3ccc(F)cc3)(C1)C2
InChIInChI=1S/C19H27F/c1-2-3-4-5-6-7-12-18-13-19(14-18,15-18)16-8-10-17(20)11-9-16/h8-11H,2-7,12-15H2,1H3
InChIKeyGYJLISRFJKOFAH-UHFFFAOYSA-N
MW274.42 g/mol
LogP6.00
Rot. Bonds8

About 1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane

1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane (PubChem CID 10826209) has the molecular formula C19H27F and a molecular weight of 274.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane
PubChem CID10826209
Molecular FormulaC19H27F
Molecular Weight274.42 g/mol
Exact Mass274.21
IUPAC Name1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane
SMILESCCCCCCCCC12CC(c3ccc(F)cc3)(C1)C2
InChIInChI=1S/C19H27F/c1-2-3-4-5-6-7-12-18-13-19(14-18,15-18)16-8-10-17(20)11-9-16/h8-11H,2-7,12-15H2,1H3
InChIKeyGYJLISRFJKOFAH-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.42
LogP ≤ 56.00
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane?
The IUPAC name of 1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane (CID 10826209) is 1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane.
What is the SMILES notation for 1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane?
The canonical SMILES for 1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane is CCCCCCCCC12CC(c3ccc(F)cc3)(C1)C2.
What is the InChIKey of 1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane?
The InChIKey is GYJLISRFJKOFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F/c1-2-3-4-5-6-7-12-18-13-19(14-18,15-18)16-8-10-17(20)11-9-16/h8-11H,2-7,12-15H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane?
1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane has a molecular weight of 274.42 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-octylbicyclo[1.1.1]pentane is sourced from PubChem (CID 10826209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).