7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran

C12H14BrClO — CID 175293076

IUPAC7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(Cl)cc(CCBr)c2O1
InChIInChI=1S/C12H14BrClO/c1-12(2)7-9-6-10(14)5-8(3-4-13)11(9)15-12/h5-6H,3-4,7H2,1-2H3
InChIKeyVXPMPTIMHLXFEA-UHFFFAOYSA-N
MW289.60 g/mol
LogP3.99
Rot. Bonds2

About 7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran

7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran (PubChem CID 175293076) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran
PubChem CID175293076
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(Cl)cc(CCBr)c2O1
InChIInChI=1S/C12H14BrClO/c1-12(2)7-9-6-10(14)5-8(3-4-13)11(9)15-12/h5-6H,3-4,7H2,1-2H3
InChIKeyVXPMPTIMHLXFEA-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 53.99
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 7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran (CID 175293076) is 7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(Cl)cc(CCBr)c2O1.
What is the InChIKey of 7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is VXPMPTIMHLXFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-12(2)7-9-6-10(14)5-8(3-4-13)11(9)15-12/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran?
7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 289.60 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 175293076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).