2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran

C16H13BrF2O — CID 79730864

IUPAC2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Br)C2Cc3ccccc3O2)c(F)cc1F
InChIInChI=1S/C16H13BrF2O/c1-9-6-11(13(19)8-12(9)18)16(17)15-7-10-4-2-3-5-14(10)20-15/h2-6,8,15-16H,7H2,1H3
InChIKeyVNUWDQPYQJIAQA-UHFFFAOYSA-N
MW339.18 g/mol
LogP4.71
Rot. Bonds2

About 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran

2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 79730864) has the molecular formula C16H13BrF2O and a molecular weight of 339.18 g/mol. Its IUPAC name is 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID79730864
Molecular FormulaC16H13BrF2O
Molecular Weight339.18 g/mol
Exact Mass338.01
IUPAC Name2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Br)C2Cc3ccccc3O2)c(F)cc1F
InChIInChI=1S/C16H13BrF2O/c1-9-6-11(13(19)8-12(9)18)16(17)15-7-10-4-2-3-5-14(10)20-15/h2-6,8,15-16H,7H2,1H3
InChIKeyVNUWDQPYQJIAQA-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 54.71
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

2-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 79747393
2-[bromo(phenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61084687
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442838
2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278611
(2,5-difluorophenyl)-(2,3-dihydro-1-benzofuran-2-yl)methanol
CID 61100439
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 65297293
2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442871
1-(2,3-dihydro-1-benzofuran-2-yl)-N-methyl-1-(2,4,6-trifluorophenyl)methanamine
CID 43483195
2-[bromo-(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63437355
7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 79730357
2-[chloro-(2,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63434026
1-[bromo-(2-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79731627

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 79730864) is 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is Cc1cc(C(Br)C2Cc3ccccc3O2)c(F)cc1F.
What is the InChIKey of 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is VNUWDQPYQJIAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2O/c1-9-6-11(13(19)8-12(9)18)16(17)15-7-10-4-2-3-5-14(10)20-15/h2-6,8,15-16H,7H2,1H3.
What are the key properties of 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 339.18 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 79730864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).