1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane

C22H36F2 — CID 126605215

IUPAC1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane
SMILESCC1C(F)CC(C2CCC(C34CCC(C)(CC3)CC4)CC2)CC1F
InChIInChI=1S/C22H36F2/c1-15-19(23)13-17(14-20(15)24)16-3-5-18(6-4-16)22-10-7-21(2,8-11-22)9-12-22/h15-20H,3-14H2,1-2H3
InChIKeyQLGOXOTXVJJIGG-UHFFFAOYSA-N
MW338.53 g/mol
LogP6.88
Rot. Bonds2

About 1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane

1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane (PubChem CID 126605215) has the molecular formula C22H36F2 and a molecular weight of 338.53 g/mol. Its IUPAC name is 1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane
PubChem CID126605215
Molecular FormulaC22H36F2
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane
SMILESCC1C(F)CC(C2CCC(C34CCC(C)(CC3)CC4)CC2)CC1F
InChIInChI=1S/C22H36F2/c1-15-19(23)13-17(14-20(15)24)16-3-5-18(6-4-16)22-10-7-21(2,8-11-22)9-12-22/h15-20H,3-14H2,1-2H3
InChIKeyQLGOXOTXVJJIGG-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane (CID 126605215) is 1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane is CC1C(F)CC(C2CCC(C34CCC(C)(CC3)CC4)CC2)CC1F.
What is the InChIKey of 1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane?
The InChIKey is QLGOXOTXVJJIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2/c1-15-19(23)13-17(14-20(15)24)16-3-5-18(6-4-16)22-10-7-21(2,8-11-22)9-12-22/h15-20H,3-14H2,1-2H3.
What are the key properties of 1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane?
1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane has a molecular weight of 338.53 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-difluoro-4-methylcyclohexyl)cyclohexyl]-4-methylbicyclo[2.2.2]octane is sourced from PubChem (CID 126605215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).