[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane

C16H22Br2O — CID 65021185

IUPAC[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane
SMILESCOc1ccc(C(Br)C2CCCCCCC2)c(Br)c1
InChIInChI=1S/C16H22Br2O/c1-19-13-9-10-14(15(17)11-13)16(18)12-7-5-3-2-4-6-8-12/h9-12,16H,2-8H2,1H3
InChIKeySPDXTVXBCYEFHG-UHFFFAOYSA-N
MW390.16 g/mol
LogP6.25
Rot. Bonds3

About [bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane

[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane (PubChem CID 65021185) has the molecular formula C16H22Br2O and a molecular weight of 390.16 g/mol. Its IUPAC name is [bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane.

Molecular Properties

Compound Name[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane
PubChem CID65021185
Molecular FormulaC16H22Br2O
Molecular Weight390.16 g/mol
Exact Mass388.00
IUPAC Name[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane
SMILESCOc1ccc(C(Br)C2CCCCCCC2)c(Br)c1
InChIInChI=1S/C16H22Br2O/c1-19-13-9-10-14(15(17)11-13)16(18)12-7-5-3-2-4-6-8-12/h9-12,16H,2-8H2,1H3
InChIKeySPDXTVXBCYEFHG-UHFFFAOYSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.16
LogP ≤ 56.25
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

2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene
CID 63443524
4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
CID 62906753
1-[bromo(cyclohexyl)methyl]-2-fluoro-4-methoxybenzene
CID 63443330
2-bromo-1-(1-bromo-2-cyclohexylethyl)-4-methoxybenzene
CID 63443650
N-[(2-bromo-4-methoxyphenyl)-cyclohexylmethyl]ethanamine
CID 60787800
2-[bromo(cyclohexyl)methyl]-6-methoxynaphthalene
CID 63444266
(2-bromo-5-methoxyphenyl)-cyclohexylmethanamine
CID 105079644
(S)-(2-bromo-5-methoxyphenyl)-cyclohexylmethanamine
CID 171224429
2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene
CID 63443780
(2-bromo-4-methoxyphenyl)-cyclopropylmethanamine
CID 3340478
(R)-(2-bromo-5-methoxyphenyl)-cyclopentylmethanamine
CID 131313230
1-(2-bromo-4-methoxyphenyl)-2-cycloheptyl-N-ethylethanamine
CID 114457634

Frequently Asked Questions

What is the IUPAC name of [bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane?
The IUPAC name of [bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane (CID 65021185) is [bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane.
What is the SMILES notation for [bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane?
The canonical SMILES for [bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane is COc1ccc(C(Br)C2CCCCCCC2)c(Br)c1.
What is the InChIKey of [bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane?
The InChIKey is SPDXTVXBCYEFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Br2O/c1-19-13-9-10-14(15(17)11-13)16(18)12-7-5-3-2-4-6-8-12/h9-12,16H,2-8H2,1H3.
What are the key properties of [bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane?
[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane has a molecular weight of 390.16 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane is sourced from PubChem (CID 65021185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).