7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran

C13H10BrClOS — CID 104544052

IUPAC7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESClc1cc2c(c(C(Br)c3cccs3)c1)OCC2
InChIInChI=1S/C13H10BrClOS/c14-12(11-2-1-5-17-11)10-7-9(15)6-8-3-4-16-13(8)10/h1-2,5-7,12H,3-4H2
InChIKeyBKZGDQSCUQEZAH-UHFFFAOYSA-N
MW329.65 g/mol
LogP4.82
Rot. Bonds2

About 7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran

7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 104544052) has the molecular formula C13H10BrClOS and a molecular weight of 329.65 g/mol. Its IUPAC name is 7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID104544052
Molecular FormulaC13H10BrClOS
Molecular Weight329.65 g/mol
Exact Mass327.93
IUPAC Name7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESClc1cc2c(c(C(Br)c3cccs3)c1)OCC2
InChIInChI=1S/C13H10BrClOS/c14-12(11-2-1-5-17-11)10-7-9(15)6-8-3-4-16-13(8)10/h1-2,5-7,12H,3-4H2
InChIKeyBKZGDQSCUQEZAH-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.65
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543958
7-[bromo(thiophen-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544018
7-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543989
7-[bromo-(2-bromo-6-fluorophenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 114560746
7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544026
7-[bromo(cyclopropyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544090
5-chloro-7-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543726
5-bromo-7-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543561
7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543945
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543990
7-(1-bromo-2-methylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544047
7-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 113425278

Frequently Asked Questions

What is the IUPAC name of 7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (CID 104544052) is 7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is Clc1cc2c(c(C(Br)c3cccs3)c1)OCC2.
What is the InChIKey of 7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is BKZGDQSCUQEZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClOS/c14-12(11-2-1-5-17-11)10-7-9(15)6-8-3-4-16-13(8)10/h1-2,5-7,12H,3-4H2.
What are the key properties of 7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 329.65 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104544052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).