5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran

C16H12BrClF2O — CID 104543299

IUPAC5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran
SMILESFc1ccc(CC(Cl)c2cc(Br)cc3c2OCC3)c(F)c1
InChIInChI=1S/C16H12BrClF2O/c17-11-5-10-3-4-21-16(10)13(7-11)14(18)6-9-1-2-12(19)8-15(9)20/h1-2,5,7-8,14H,3-4,6H2
InChIKeyJDIJCXRBXMRISO-UHFFFAOYSA-N
MW373.62 g/mol
LogP5.18
Rot. Bonds3

About 5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543299) has the molecular formula C16H12BrClF2O and a molecular weight of 373.62 g/mol. Its IUPAC name is 5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran
PubChem CID104543299
Molecular FormulaC16H12BrClF2O
Molecular Weight373.62 g/mol
Exact Mass371.97
IUPAC Name5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran
SMILESFc1ccc(CC(Cl)c2cc(Br)cc3c2OCC3)c(F)c1
InChIInChI=1S/C16H12BrClF2O/c17-11-5-10-3-4-21-16(10)13(7-11)14(18)6-9-1-2-12(19)8-15(9)20/h1-2,5,7-8,14H,3-4,6H2
InChIKeyJDIJCXRBXMRISO-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.62
LogP ≤ 55.18
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

5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 104543474
5-bromo-7-[bromo-(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543622
5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
CID 114212886
5-bromo-7-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543561
5-bromo-7-(1-chloro-2-cyclopentylethyl)-2,3-dihydro-1-benzofuran
CID 104543397
5-bromo-7-[chloro-(4-chloro-3-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 107992186
5-bromo-7-(1-chloro-2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 104543460
[2-(2,4-difluorophenyl)-1-(2,3-dihydro-1-benzofuran-7-yl)ethyl]hydrazine
CID 105223225
5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran
CID 104543327
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-bromo-5-fluorophenyl)-N-methylmethanamine
CID 104541688
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 104541674
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 104541765

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran (CID 104543299) is 5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran is Fc1ccc(CC(Cl)c2cc(Br)cc3c2OCC3)c(F)c1.
What is the InChIKey of 5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran?
The InChIKey is JDIJCXRBXMRISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF2O/c17-11-5-10-3-4-21-16(10)13(7-11)14(18)6-9-1-2-12(19)8-15(9)20/h1-2,5,7-8,14H,3-4,6H2.
What are the key properties of 5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 373.62 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).