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

C15H22BrF3 — CID 59480862

IUPAC4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane
SMILESCC1CCC(C23CCC(Br)(CC2)C(F)C3(F)F)CC1
InChIInChI=1S/C15H22BrF3/c1-10-2-4-11(5-3-10)13-6-8-14(16,9-7-13)12(17)15(13,18)19/h10-12H,2-9H2,1H3
InChIKeyXICHALHSNHKZOJ-UHFFFAOYSA-N
MW339.24 g/mol
LogP5.49
Rot. Bonds1

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

4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane (PubChem CID 59480862) has the molecular formula C15H22BrF3 and a molecular weight of 339.24 g/mol. Its IUPAC name is 4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane
PubChem CID59480862
Molecular FormulaC15H22BrF3
Molecular Weight339.24 g/mol
Exact Mass338.09
IUPAC Name4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane
SMILESCC1CCC(C23CCC(Br)(CC2)C(F)C3(F)F)CC1
InChIInChI=1S/C15H22BrF3/c1-10-2-4-11(5-3-10)13-6-8-14(16,9-7-13)12(17)15(13,18)19/h10-12H,2-9H2,1H3
InChIKeyXICHALHSNHKZOJ-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.24
LogP ≤ 55.49
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-methylcyclohexyl)bicyclo[2.2.2]octane?
The IUPAC name of 4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane (CID 59480862) is 4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane?
The canonical SMILES for 4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane is CC1CCC(C23CCC(Br)(CC2)C(F)C3(F)F)CC1.
What is the InChIKey of 4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane?
The InChIKey is XICHALHSNHKZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF3/c1-10-2-4-11(5-3-10)13-6-8-14(16,9-7-13)12(17)15(13,18)19/h10-12H,2-9H2,1H3.
What are the key properties of 4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane?
4-bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane has a molecular weight of 339.24 g/mol, XLogP of 5.49, 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-methylcyclohexyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 59480862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).