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

C17H24BrF3 — CID 59481062

IUPAC4-bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
SMILESCC12CCC(C34CCC(Br)(CC3)C(F)C4(F)F)(CC1)CC2
InChIInChI=1S/C17H24BrF3/c1-13-2-5-14(6-3-13,7-4-13)16-10-8-15(18,9-11-16)12(19)17(16,20)21/h12H,2-11H2,1H3
InChIKeyWQWCBBFOJNQQAJ-UHFFFAOYSA-N
MW365.28 g/mol
LogP6.03
Rot. Bonds1

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

4-bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane (PubChem CID 59481062) has the molecular formula C17H24BrF3 and a molecular weight of 365.28 g/mol. Its IUPAC name is 4-bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
PubChem CID59481062
Molecular FormulaC17H24BrF3
Molecular Weight365.28 g/mol
Exact Mass364.10
IUPAC Name4-bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
SMILESCC12CCC(C34CCC(Br)(CC3)C(F)C4(F)F)(CC1)CC2
InChIInChI=1S/C17H24BrF3/c1-13-2-5-14(6-3-13,7-4-13)16-10-8-15(18,9-11-16)12(19)17(16,20)21/h12H,2-11H2,1H3
InChIKeyWQWCBBFOJNQQAJ-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.28
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
CID 59480681
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
2,2,3-Trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
CID 59481056
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-(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 4-bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
The IUPAC name of 4-bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane (CID 59481062) is 4-bromo-2,2,3-trifluoro-1-(4-methyl-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-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
The canonical SMILES for 4-bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane is CC12CCC(C34CCC(Br)(CC3)C(F)C4(F)F)(CC1)CC2.
What is the InChIKey of 4-bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
The InChIKey is WQWCBBFOJNQQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF3/c1-13-2-5-14(6-3-13,7-4-13)16-10-8-15(18,9-11-16)12(19)17(16,20)21/h12H,2-11H2,1H3.
What are the key properties of 4-bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
4-bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane has a molecular weight of 365.28 g/mol, XLogP of 6.03, 1 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-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 59481062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).