1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane

C22H39F — CID 18605235

IUPAC1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane
SMILESCCCC1CCC(CC(F)C23CCC(CCC)(CC2)CC3)CC1
InChIInChI=1S/C22H39F/c1-3-5-18-6-8-19(9-7-18)17-20(23)22-14-11-21(10-4-2,12-15-22)13-16-22/h18-20H,3-17H2,1-2H3
InChIKeyOFTNVADXNQWVKZ-UHFFFAOYSA-N
MW322.55 g/mol
LogP7.46
Rot. Bonds7

About 1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane

1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane (PubChem CID 18605235) has the molecular formula C22H39F and a molecular weight of 322.55 g/mol. Its IUPAC name is 1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane
PubChem CID18605235
Molecular FormulaC22H39F
Molecular Weight322.55 g/mol
Exact Mass322.30
IUPAC Name1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane
SMILESCCCC1CCC(CC(F)C23CCC(CCC)(CC2)CC3)CC1
InChIInChI=1S/C22H39F/c1-3-5-18-6-8-19(9-7-18)17-20(23)22-14-11-21(10-4-2,12-15-22)13-16-22/h18-20H,3-17H2,1-2H3
InChIKeyOFTNVADXNQWVKZ-UHFFFAOYSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.55
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane?
The IUPAC name of 1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane (CID 18605235) is 1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane?
The canonical SMILES for 1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane is CCCC1CCC(CC(F)C23CCC(CCC)(CC2)CC3)CC1.
What is the InChIKey of 1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane?
The InChIKey is OFTNVADXNQWVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F/c1-3-5-18-6-8-19(9-7-18)17-20(23)22-14-11-21(10-4-2,12-15-22)13-16-22/h18-20H,3-17H2,1-2H3.
What are the key properties of 1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane?
1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane has a molecular weight of 322.55 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane is sourced from PubChem (CID 18605235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).