4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane

C23H34BrF3 — CID 59480984

IUPAC4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane
SMILESCC1CCC(C23CCC(C45CCC(Br)(CC4)C(F)C5(F)F)(CC2)CC3)CC1
InChIInChI=1S/C23H34BrF3/c1-16-2-4-17(5-3-16)19-6-9-20(10-7-19,11-8-19)22-14-12-21(24,13-15-22)18(25)23(22,26)27/h16-18H,2-15H2,1H3
InChIKeySLKPLFRQRMAFGG-UHFFFAOYSA-N
MW447.42 g/mol
LogP7.83
Rot. Bonds2

About 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane

4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane (PubChem CID 59480984) has the molecular formula C23H34BrF3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane
PubChem CID59480984
Molecular FormulaC23H34BrF3
Molecular Weight447.42 g/mol
Exact Mass446.18
IUPAC Name4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane
SMILESCC1CCC(C23CCC(C45CCC(Br)(CC4)C(F)C5(F)F)(CC2)CC3)CC1
InChIInChI=1S/C23H34BrF3/c1-16-2-4-17(5-3-16)19-6-9-20(10-7-19,11-8-19)22-14-12-21(24,13-15-22)18(25)23(22,26)27/h16-18H,2-15H2,1H3
InChIKeySLKPLFRQRMAFGG-UHFFFAOYSA-N
XLogP7.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane?
The IUPAC name of 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane (CID 59480984) is 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane?
The canonical SMILES for 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane is CC1CCC(C23CCC(C45CCC(Br)(CC4)C(F)C5(F)F)(CC2)CC3)CC1.
What is the InChIKey of 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane?
The InChIKey is SLKPLFRQRMAFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrF3/c1-16-2-4-17(5-3-16)19-6-9-20(10-7-19,11-8-19)22-14-12-21(24,13-15-22)18(25)23(22,26)27/h16-18H,2-15H2,1H3.
What are the key properties of 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane?
4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane has a molecular weight of 447.42 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 59480984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).