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

C17H23BrF4 — CID 59480987

IUPAC1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
SMILESCC12CCC(C34CCC(Br)(CC3)C(F)(F)C4(F)F)(CC1)CC2
InChIInChI=1S/C17H23BrF4/c1-12-2-5-13(6-3-12,7-4-12)14-8-10-15(18,11-9-14)17(21,22)16(14,19)20/h2-11H2,1H3
InChIKeyOPINUUIRQDFYQZ-UHFFFAOYSA-N
MW383.27 g/mol
LogP6.33
Rot. Bonds1

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

1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane (PubChem CID 59480987) has the molecular formula C17H23BrF4 and a molecular weight of 383.27 g/mol. Its IUPAC name is 1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
PubChem CID59480987
Molecular FormulaC17H23BrF4
Molecular Weight383.27 g/mol
Exact Mass382.09
IUPAC Name1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
SMILESCC12CCC(C34CCC(Br)(CC3)C(F)(F)C4(F)F)(CC1)CC2
InChIInChI=1S/C17H23BrF4/c1-12-2-5-13(6-3-12,7-4-12)14-8-10-15(18,11-9-14)17(21,22)16(14,19)20/h2-11H2,1H3
InChIKeyOPINUUIRQDFYQZ-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.27
LogP ≤ 56.33
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-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
The IUPAC name of 1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane (CID 59480987) is 1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
The canonical SMILES for 1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane is CC12CCC(C34CCC(Br)(CC3)C(F)(F)C4(F)F)(CC1)CC2.
What is the InChIKey of 1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
The InChIKey is OPINUUIRQDFYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF4/c1-12-2-5-13(6-3-12,7-4-12)14-8-10-15(18,11-9-14)17(21,22)16(14,19)20/h2-11H2,1H3.
What are the key properties of 1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
1-bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane has a molecular weight of 383.27 g/mol, XLogP of 6.33, 1 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-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 59480987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).