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

C21H32BrF3 — CID 59480883

IUPAC4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
SMILESCC1CCC(C2CCC(C34CCC(Br)(CC3)C(F)C4(F)F)CC2)CC1
InChIInChI=1S/C21H32BrF3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)19-10-12-20(22,13-11-19)18(23)21(19,24)25/h14-18H,2-13H2,1H3
InChIKeySZBAXCRWVDESRW-UHFFFAOYSA-N
MW421.39 g/mol
LogP7.30
Rot. Bonds2

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

4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane (PubChem CID 59480883) has the molecular formula C21H32BrF3 and a molecular weight of 421.39 g/mol. Its IUPAC name is 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
PubChem CID59480883
Molecular FormulaC21H32BrF3
Molecular Weight421.39 g/mol
Exact Mass420.16
IUPAC Name4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
SMILESCC1CCC(C2CCC(C34CCC(Br)(CC3)C(F)C4(F)F)CC2)CC1
InChIInChI=1S/C21H32BrF3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)19-10-12-20(22,13-11-19)18(23)21(19,24)25/h14-18H,2-13H2,1H3
InChIKeySZBAXCRWVDESRW-UHFFFAOYSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 57.30
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-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane?
The IUPAC name of 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane (CID 59480883) is 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane?
The canonical SMILES for 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane is CC1CCC(C2CCC(C34CCC(Br)(CC3)C(F)C4(F)F)CC2)CC1.
What is the InChIKey of 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane?
The InChIKey is SZBAXCRWVDESRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrF3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)19-10-12-20(22,13-11-19)18(23)21(19,24)25/h14-18H,2-13H2,1H3.
What are the key properties of 4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane?
4-bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane has a molecular weight of 421.39 g/mol, XLogP of 7.30, 2 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-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 59480883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).