1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane

C21H31BrF4 — CID 59480681

IUPAC1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
SMILESCC1CCC(C2CCC(C34CCC(Br)(CC3)C(F)(F)C4(F)F)CC2)CC1
InChIInChI=1S/C21H31BrF4/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(22,13-11-18)21(25,26)20(18,23)24/h14-17H,2-13H2,1H3
InChIKeyUGXNEPISHUSYJP-UHFFFAOYSA-N
MW439.38 g/mol
LogP7.60
Rot. Bonds2

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

1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane (PubChem CID 59480681) has the molecular formula C21H31BrF4 and a molecular weight of 439.38 g/mol. Its IUPAC name is 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
PubChem CID59480681
Molecular FormulaC21H31BrF4
Molecular Weight439.38 g/mol
Exact Mass438.15
IUPAC Name1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
SMILESCC1CCC(C2CCC(C34CCC(Br)(CC3)C(F)(F)C4(F)F)CC2)CC1
InChIInChI=1S/C21H31BrF4/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(22,13-11-18)21(25,26)20(18,23)24/h14-17H,2-13H2,1H3
InChIKeyUGXNEPISHUSYJP-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane with MolForge

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Related Compounds

4-Bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane
CID 59480862
4-Bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
CID 59480883
4-Bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane
CID 59480984
1-Bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
CID 59480987
4-Bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
CID 59481062
1-Bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane
CID 59481091
1-Bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane
CID 59481104
1-[3,5-Bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane
CID 87615121
1-Bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane
CID 87616025
1-Bromo-3-[3-bromo-5-(trifluoromethyl)-1-adamantyl]-5-(trifluoromethyl)adamantane
CID 140058383
1-(1-Adamantyl)-3-bromo-5,7-bis(trifluoromethyl)adamantane
CID 140058394
1-Bromo-3-(trifluoromethyl)-5-[3-(trifluoromethyl)-1-adamantyl]adamantane
CID 140058467

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane?
The IUPAC name of 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane (CID 59480681) is 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane is CC1CCC(C2CCC(C34CCC(Br)(CC3)C(F)(F)C4(F)F)CC2)CC1.
What is the InChIKey of 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane?
The InChIKey is UGXNEPISHUSYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrF4/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(22,13-11-18)21(25,26)20(18,23)24/h14-17H,2-13H2,1H3.
What are the key properties of 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane?
1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane has a molecular weight of 439.38 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 59480681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).