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

C15H21BrF4 — CID 59481104

IUPAC1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane
SMILESCC1CCC(C23CCC(Br)(CC2)C(F)(F)C3(F)F)CC1
InChIInChI=1S/C15H21BrF4/c1-10-2-4-11(5-3-10)12-6-8-13(16,9-7-12)15(19,20)14(12,17)18/h10-11H,2-9H2,1H3
InChIKeyCWPKAHHHSDTTIZ-UHFFFAOYSA-N
MW357.23 g/mol
LogP5.79
Rot. Bonds1

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

1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane (PubChem CID 59481104) has the molecular formula C15H21BrF4 and a molecular weight of 357.23 g/mol. Its IUPAC name is 1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane
PubChem CID59481104
Molecular FormulaC15H21BrF4
Molecular Weight357.23 g/mol
Exact Mass356.08
IUPAC Name1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane
SMILESCC1CCC(C23CCC(Br)(CC2)C(F)(F)C3(F)F)CC1
InChIInChI=1S/C15H21BrF4/c1-10-2-4-11(5-3-10)12-6-8-13(16,9-7-12)15(19,20)14(12,17)18/h10-11H,2-9H2,1H3
InChIKeyCWPKAHHHSDTTIZ-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.23
LogP ≤ 55.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane?
The IUPAC name of 1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane (CID 59481104) is 1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane?
The canonical SMILES for 1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane is CC1CCC(C23CCC(Br)(CC2)C(F)(F)C3(F)F)CC1.
What is the InChIKey of 1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane?
The InChIKey is CWPKAHHHSDTTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF4/c1-10-2-4-11(5-3-10)12-6-8-13(16,9-7-12)15(19,20)14(12,17)18/h10-11H,2-9H2,1H3.
What are the key properties of 1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane?
1-bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane has a molecular weight of 357.23 g/mol, XLogP of 5.79, 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-methylcyclohexyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 59481104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).