1-(4-bromophenyl)adamantane

C16H19Br — CID 625922

IUPAC1-(4-bromophenyl)adamantane
SMILESBrc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C16H19Br/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2
InChIKeyKCZDTZZRNNRKQE-UHFFFAOYSA-N
MW291.23 g/mol
LogP4.92
Rot. Bonds1

About 1-(4-bromophenyl)adamantane

1-(4-bromophenyl)adamantane (PubChem CID 625922) has the molecular formula C16H19Br and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)adamantane.

Molecular Properties

Compound Name1-(4-bromophenyl)adamantane
PubChem CID625922
Molecular FormulaC16H19Br
Molecular Weight291.23 g/mol
Exact Mass290.07
IUPAC Name1-(4-bromophenyl)adamantane
SMILESBrc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C16H19Br/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2
InChIKeyKCZDTZZRNNRKQE-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)adamantane?
The IUPAC name of 1-(4-bromophenyl)adamantane (CID 625922) is 1-(4-bromophenyl)adamantane.
What is the SMILES notation for 1-(4-bromophenyl)adamantane?
The canonical SMILES for 1-(4-bromophenyl)adamantane is Brc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(4-bromophenyl)adamantane?
The InChIKey is KCZDTZZRNNRKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2.
What are the key properties of 1-(4-bromophenyl)adamantane?
1-(4-bromophenyl)adamantane has a molecular weight of 291.23 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)adamantane is sourced from PubChem (CID 625922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).