[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane

C15H20Br2O — CID 63435662

IUPAC[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane
SMILESCOc1ccc(C(Br)C2CCCCCC2)cc1Br
InChIInChI=1S/C15H20Br2O/c1-18-14-9-8-12(10-13(14)16)15(17)11-6-4-2-3-5-7-11/h8-11,15H,2-7H2,1H3
InChIKeyXNAUFRYWQWYJQN-UHFFFAOYSA-N
MW376.13 g/mol
LogP5.86
Rot. Bonds3

About [bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane

[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane (PubChem CID 63435662) has the molecular formula C15H20Br2O and a molecular weight of 376.13 g/mol. Its IUPAC name is [bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane.

Molecular Properties

Compound Name[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane
PubChem CID63435662
Molecular FormulaC15H20Br2O
Molecular Weight376.13 g/mol
Exact Mass373.99
IUPAC Name[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane
SMILESCOc1ccc(C(Br)C2CCCCCC2)cc1Br
InChIInChI=1S/C15H20Br2O/c1-18-14-9-8-12(10-13(14)16)15(17)11-6-4-2-3-5-7-11/h8-11,15H,2-7H2,1H3
InChIKeyXNAUFRYWQWYJQN-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.13
LogP ≤ 55.86
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-(4-methoxy-3-methylphenyl)methyl]cyclooctane
CID 65020989
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662
(S)-(3-bromo-4-methoxyphenyl)-cyclohexylmethanamine
CID 29010450
4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene
CID 61085730
N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine
CID 65018549
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-cyclopentylethanamine
CID 81393845
2-[bromo(cyclohexyl)methyl]-6-methoxynaphthalene
CID 63444266
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586
2-(3-bromo-4-methoxyphenyl)-2-cyclopropylethanamine
CID 82093055
2-bromo-4-(2-chloro-1-cyclopropylethyl)-1-methoxybenzene
CID 82094244

Frequently Asked Questions

What is the IUPAC name of [bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane?
The IUPAC name of [bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane (CID 63435662) is [bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane.
What is the SMILES notation for [bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane?
The canonical SMILES for [bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane is COc1ccc(C(Br)C2CCCCCC2)cc1Br.
What is the InChIKey of [bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane?
The InChIKey is XNAUFRYWQWYJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2O/c1-18-14-9-8-12(10-13(14)16)15(17)11-6-4-2-3-5-7-11/h8-11,15H,2-7H2,1H3.
What are the key properties of [bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane?
[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane has a molecular weight of 376.13 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane is sourced from PubChem (CID 63435662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).