[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane

C17H24Br2O — CID 104661662

IUPAC[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
SMILESCCOc1ccc(C(Br)C2CCCCCCC2)cc1Br
InChIInChI=1S/C17H24Br2O/c1-2-20-16-11-10-14(12-15(16)18)17(19)13-8-6-4-3-5-7-9-13/h10-13,17H,2-9H2,1H3
InChIKeyOXKSVHJTUOPSKL-UHFFFAOYSA-N
MW404.19 g/mol
LogP6.64
Rot. Bonds4

About [bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane

[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane (PubChem CID 104661662) has the molecular formula C17H24Br2O and a molecular weight of 404.19 g/mol. Its IUPAC name is [bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane.

Molecular Properties

Compound Name[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
PubChem CID104661662
Molecular FormulaC17H24Br2O
Molecular Weight404.19 g/mol
Exact Mass402.02
IUPAC Name[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
SMILESCCOc1ccc(C(Br)C2CCCCCCC2)cc1Br
InChIInChI=1S/C17H24Br2O/c1-2-20-16-11-10-14(12-15(16)18)17(19)13-8-6-4-3-5-7-9-13/h10-13,17H,2-9H2,1H3
InChIKeyOXKSVHJTUOPSKL-UHFFFAOYSA-N
XLogP6.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.19
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 63435662
1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
CID 104657479
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene
CID 63440289
6-bicyclo[3.1.0]hexanyl-(3-bromo-4-ethoxyphenyl)methanol
CID 104661081
[bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane
CID 65020989
2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene
CID 107182624
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane
CID 104661570
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 104657499

Frequently Asked Questions

What is the IUPAC name of [bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane?
The IUPAC name of [bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane (CID 104661662) is [bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane.
What is the SMILES notation for [bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane?
The canonical SMILES for [bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane is CCOc1ccc(C(Br)C2CCCCCCC2)cc1Br.
What is the InChIKey of [bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane?
The InChIKey is OXKSVHJTUOPSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br2O/c1-2-20-16-11-10-14(12-15(16)18)17(19)13-8-6-4-3-5-7-9-13/h10-13,17H,2-9H2,1H3.
What are the key properties of [bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane?
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane has a molecular weight of 404.19 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane is sourced from PubChem (CID 104661662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).