4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran

C12H9BrCl2O — CID 114822530

IUPAC4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran
SMILESCc1cc(C(Br)c2ccc(Cl)c(Cl)c2)co1
InChIInChI=1S/C12H9BrCl2O/c1-7-4-9(6-16-7)12(13)8-2-3-10(14)11(15)5-8/h2-6,12H,1H3
InChIKeyJXIULZMQSKUCFP-UHFFFAOYSA-N
MW320.01 g/mol
LogP5.38
Rot. Bonds2

About 4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran

4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran (PubChem CID 114822530) has the molecular formula C12H9BrCl2O and a molecular weight of 320.01 g/mol. Its IUPAC name is 4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran.

Molecular Properties

Compound Name4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran
PubChem CID114822530
Molecular FormulaC12H9BrCl2O
Molecular Weight320.01 g/mol
Exact Mass317.92
IUPAC Name4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran
SMILESCc1cc(C(Br)c2ccc(Cl)c(Cl)c2)co1
InChIInChI=1S/C12H9BrCl2O/c1-7-4-9(6-16-7)12(13)8-2-3-10(14)11(15)5-8/h2-6,12H,1H3
InChIKeyJXIULZMQSKUCFP-UHFFFAOYSA-N
XLogP5.38
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.01
LogP ≤ 55.38
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

4-[bromo-(3,4-dichlorophenyl)methyl]-2-fluoro-1-methylbenzene
CID 55197637
4-[bromo-(4-fluorophenyl)methyl]-1,2-dichlorobenzene
CID 63437327
4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2-dichlorobenzene
CID 107991747
1-[bromo-(3,4-dichlorophenyl)methyl]-3,5-dimethoxybenzene
CID 63444752
4-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-1,2-dichlorobenzene
CID 66259978
3-[bromo-(5-methylfuran-3-yl)methyl]-9H-carbazole
CID 114822506
2-bromo-4-[bromo-(4-methylphenyl)methyl]-1-chlorobenzene
CID 107991616
2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene
CID 63444838
1-[bromo-(3,4-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438789
4-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-2-methylfuran
CID 102764905
3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene
CID 102835918
7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 114822587

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran?
The IUPAC name of 4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran (CID 114822530) is 4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran.
What is the SMILES notation for 4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran?
The canonical SMILES for 4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran is Cc1cc(C(Br)c2ccc(Cl)c(Cl)c2)co1.
What is the InChIKey of 4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran?
The InChIKey is JXIULZMQSKUCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2O/c1-7-4-9(6-16-7)12(13)8-2-3-10(14)11(15)5-8/h2-6,12H,1H3.
What are the key properties of 4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran?
4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran has a molecular weight of 320.01 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran is sourced from PubChem (CID 114822530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).