1-bromo-4-(2,2-diethoxyethyl)benzene

C12H17BrO2 — CID 86673157

IUPAC1-bromo-4-(2,2-diethoxyethyl)benzene
SMILESCCOC(Cc1ccc(Br)cc1)OCC
InChIInChI=1S/C12H17BrO2/c1-3-14-12(15-4-2)9-10-5-7-11(13)8-6-10/h5-8,12H,3-4,9H2,1-2H3
InChIKeyKKXQPDVGCHACLD-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.39
Rot. Bonds6

About 1-bromo-4-(2,2-diethoxyethyl)benzene

1-bromo-4-(2,2-diethoxyethyl)benzene (PubChem CID 86673157) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-bromo-4-(2,2-diethoxyethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2,2-diethoxyethyl)benzene
PubChem CID86673157
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name1-bromo-4-(2,2-diethoxyethyl)benzene
SMILESCCOC(Cc1ccc(Br)cc1)OCC
InChIInChI=1S/C12H17BrO2/c1-3-14-12(15-4-2)9-10-5-7-11(13)8-6-10/h5-8,12H,3-4,9H2,1-2H3
InChIKeyKKXQPDVGCHACLD-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2-diethoxyethyl)benzene?
The IUPAC name of 1-bromo-4-(2,2-diethoxyethyl)benzene (CID 86673157) is 1-bromo-4-(2,2-diethoxyethyl)benzene.
What is the SMILES notation for 1-bromo-4-(2,2-diethoxyethyl)benzene?
The canonical SMILES for 1-bromo-4-(2,2-diethoxyethyl)benzene is CCOC(Cc1ccc(Br)cc1)OCC.
What is the InChIKey of 1-bromo-4-(2,2-diethoxyethyl)benzene?
The InChIKey is KKXQPDVGCHACLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-3-14-12(15-4-2)9-10-5-7-11(13)8-6-10/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-bromo-4-(2,2-diethoxyethyl)benzene?
1-bromo-4-(2,2-diethoxyethyl)benzene has a molecular weight of 273.17 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2-diethoxyethyl)benzene is sourced from PubChem (CID 86673157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).