1-[2-(4-bromophenyl)-2-chloroethyl]adamantane

C18H22BrCl — CID 79987401

IUPAC1-[2-(4-bromophenyl)-2-chloroethyl]adamantane
SMILESClC(CC12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrCl/c19-16-3-1-15(2-4-16)17(20)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14,17H,5-11H2
InChIKeyOMZBKEKATNPHPU-UHFFFAOYSA-N
MW353.73 g/mol
LogP6.34
Rot. Bonds3

About 1-[2-(4-bromophenyl)-2-chloroethyl]adamantane

1-[2-(4-bromophenyl)-2-chloroethyl]adamantane (PubChem CID 79987401) has the molecular formula C18H22BrCl and a molecular weight of 353.73 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-chloroethyl]adamantane.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-chloroethyl]adamantane
PubChem CID79987401
Molecular FormulaC18H22BrCl
Molecular Weight353.73 g/mol
Exact Mass352.06
IUPAC Name1-[2-(4-bromophenyl)-2-chloroethyl]adamantane
SMILESClC(CC12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrCl/c19-16-3-1-15(2-4-16)17(20)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14,17H,5-11H2
InChIKeyOMZBKEKATNPHPU-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.73
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane
CID 79987672
3-(4-bromophenyl)-3-chloropropanal
CID 87667341
2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol
CID 115820684
1-bromo-4-(1-chloropropyl)benzene
CID 43114960
1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane
CID 79987416
1-bromo-4-(1-chloro-2-cyclobutylethyl)benzene
CID 103165570
2-(1-adamantyl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 79988415
2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene
CID 80531682
1-[2-chloro-3-(4-methylphenyl)propyl]adamantane
CID 79996221
1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane
CID 79995918
2-(1-adamantyl)ethyl N-(4-bromophenyl)carbamate
CID 58149769
[2-(1-adamantyl)-1-phenylethyl]hydrazine
CID 105283021

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-2-chloroethyl]adamantane?
The IUPAC name of 1-[2-(4-bromophenyl)-2-chloroethyl]adamantane (CID 79987401) is 1-[2-(4-bromophenyl)-2-chloroethyl]adamantane.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-chloroethyl]adamantane?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-chloroethyl]adamantane is ClC(CC12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-chloroethyl]adamantane?
The InChIKey is OMZBKEKATNPHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrCl/c19-16-3-1-15(2-4-16)17(20)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14,17H,5-11H2.
What are the key properties of 1-[2-(4-bromophenyl)-2-chloroethyl]adamantane?
1-[2-(4-bromophenyl)-2-chloroethyl]adamantane has a molecular weight of 353.73 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-chloroethyl]adamantane is sourced from PubChem (CID 79987401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).