1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane

C18H22Br2O — CID 63435492

IUPAC1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane
SMILESCOc1ccc(Br)cc1C(Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22Br2O/c1-21-16-3-2-14(19)7-15(16)17(20)18-8-11-4-12(9-18)6-13(5-11)10-18/h2-3,7,11-13,17H,4-6,8-10H2,1H3
InChIKeyIVJSJXOYDWQEQT-UHFFFAOYSA-N
MW414.18 g/mol
LogP6.11
Rot. Bonds3

About 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane

1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane (PubChem CID 63435492) has the molecular formula C18H22Br2O and a molecular weight of 414.18 g/mol. Its IUPAC name is 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane.

Molecular Properties

Compound Name1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane
PubChem CID63435492
Molecular FormulaC18H22Br2O
Molecular Weight414.18 g/mol
Exact Mass412.00
IUPAC Name1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane
SMILESCOc1ccc(Br)cc1C(Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22Br2O/c1-21-16-3-2-14(19)7-15(16)17(20)18-8-11-4-12(9-18)6-13(5-11)10-18/h2-3,7,11-13,17H,4-6,8-10H2,1H3
InChIKeyIVJSJXOYDWQEQT-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.18
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane?
The IUPAC name of 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane (CID 63435492) is 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane.
What is the SMILES notation for 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane?
The canonical SMILES for 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane is COc1ccc(Br)cc1C(Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane?
The InChIKey is IVJSJXOYDWQEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Br2O/c1-21-16-3-2-14(19)7-15(16)17(20)18-8-11-4-12(9-18)6-13(5-11)10-18/h2-3,7,11-13,17H,4-6,8-10H2,1H3.
What are the key properties of 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane?
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane has a molecular weight of 414.18 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]adamantane is sourced from PubChem (CID 63435492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).