1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane

C20H21Br — CID 134223965

IUPAC1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane
SMILESBrc1ccc(C23CCC(c4ccccc4)(CC2)CC3)cc1
InChIInChI=1S/C20H21Br/c21-18-8-6-17(7-9-18)20-13-10-19(11-14-20,12-15-20)16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyDFEQNFJBKBVGAU-UHFFFAOYSA-N
MW341.29 g/mol
LogP5.99
Rot. Bonds2

About 1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane

1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane (PubChem CID 134223965) has the molecular formula C20H21Br and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane
PubChem CID134223965
Molecular FormulaC20H21Br
Molecular Weight341.29 g/mol
Exact Mass340.08
IUPAC Name1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane
SMILESBrc1ccc(C23CCC(c4ccccc4)(CC2)CC3)cc1
InChIInChI=1S/C20H21Br/c21-18-8-6-17(7-9-18)20-13-10-19(11-14-20,12-15-20)16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyDFEQNFJBKBVGAU-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.29
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane?
The IUPAC name of 1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane (CID 134223965) is 1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane is Brc1ccc(C23CCC(c4ccccc4)(CC2)CC3)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane?
The InChIKey is DFEQNFJBKBVGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br/c21-18-8-6-17(7-9-18)20-13-10-19(11-14-20,12-15-20)16-4-2-1-3-5-16/h1-9H,10-15H2.
What are the key properties of 1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane?
1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane has a molecular weight of 341.29 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane is sourced from PubChem (CID 134223965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).