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

C16H22BrCl — CID 65020959

IUPAC[2-(4-bromophenyl)-1-chloroethyl]cyclooctane
SMILESClC(Cc1ccc(Br)cc1)C1CCCCCCC1
InChIInChI=1S/C16H22BrCl/c17-15-10-8-13(9-11-15)12-16(18)14-6-4-2-1-3-5-7-14/h8-11,14,16H,1-7,12H2
InChIKeyFVTDLEKGFGSPQJ-UHFFFAOYSA-N
MW329.71 g/mol
LogP5.96
Rot. Bonds3

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

[2-(4-bromophenyl)-1-chloroethyl]cyclooctane (PubChem CID 65020959) has the molecular formula C16H22BrCl and a molecular weight of 329.71 g/mol. Its IUPAC name is [2-(4-bromophenyl)-1-chloroethyl]cyclooctane.

Molecular Properties

Compound Name[2-(4-bromophenyl)-1-chloroethyl]cyclooctane
PubChem CID65020959
Molecular FormulaC16H22BrCl
Molecular Weight329.71 g/mol
Exact Mass328.06
IUPAC Name[2-(4-bromophenyl)-1-chloroethyl]cyclooctane
SMILESClC(Cc1ccc(Br)cc1)C1CCCCCCC1
InChIInChI=1S/C16H22BrCl/c17-15-10-8-13(9-11-15)12-16(18)14-6-4-2-1-3-5-7-14/h8-11,14,16H,1-7,12H2
InChIKeyFVTDLEKGFGSPQJ-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.71
LogP ≤ 55.96
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-chloro-2-phenylethyl)cycloheptane
CID 63542336
[1-chloro-2-(3,4-dichlorophenyl)ethyl]cycloheptane
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[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane
CID 63542815
1-bromo-4-[2-chloro-2-(2-methylcyclopentyl)ethyl]benzene
CID 107183537
1,2-dichloro-4-(2-chloro-2-cyclobutylethyl)benzene
CID 63529747
3-(4-bromophenyl)-2-cyclopentyl-N-propan-2-ylpropan-1-amine
CID 82933194
(1R)-N-[(4-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81384290
1-bromo-4-(2-bromo-4-cyclohexylbutyl)benzene
CID 63542059
1-bromo-4-(2-bromo-3-cyclopropylbutyl)benzene
CID 83150733
1-bromo-4-(cyclohexylmethyl)benzene
CID 54108075
1-bromo-4-(3-bromo-2-cyclopropylpropyl)benzene
CID 104819632
3-(4-bromophenyl)-2-cyclopentyl-N-propylpropan-1-amine
CID 82932863

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-1-chloroethyl]cyclooctane?
The IUPAC name of [2-(4-bromophenyl)-1-chloroethyl]cyclooctane (CID 65020959) is [2-(4-bromophenyl)-1-chloroethyl]cyclooctane.
What is the SMILES notation for [2-(4-bromophenyl)-1-chloroethyl]cyclooctane?
The canonical SMILES for [2-(4-bromophenyl)-1-chloroethyl]cyclooctane is ClC(Cc1ccc(Br)cc1)C1CCCCCCC1.
What is the InChIKey of [2-(4-bromophenyl)-1-chloroethyl]cyclooctane?
The InChIKey is FVTDLEKGFGSPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrCl/c17-15-10-8-13(9-11-15)12-16(18)14-6-4-2-1-3-5-7-14/h8-11,14,16H,1-7,12H2.
What are the key properties of [2-(4-bromophenyl)-1-chloroethyl]cyclooctane?
[2-(4-bromophenyl)-1-chloroethyl]cyclooctane has a molecular weight of 329.71 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-1-chloroethyl]cyclooctane is sourced from PubChem (CID 65020959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).