6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine

C15H11BrCl2O2 — CID 107991454

IUPAC6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc(C(Cl)c2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C15H11BrCl2O2/c16-12-8-10(17)2-3-11(12)15(18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6H2
InChIKeyFVBBANZICOUPSX-UHFFFAOYSA-N
MW374.06 g/mol
LogP5.20
Rot. Bonds2

About 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine

6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 107991454) has the molecular formula C15H11BrCl2O2 and a molecular weight of 374.06 g/mol. Its IUPAC name is 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID107991454
Molecular FormulaC15H11BrCl2O2
Molecular Weight374.06 g/mol
Exact Mass371.93
IUPAC Name6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc(C(Cl)c2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C15H11BrCl2O2/c16-12-8-10(17)2-3-11(12)15(18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6H2
InChIKeyFVBBANZICOUPSX-UHFFFAOYSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.06
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[chloro-(2,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433969
6-[(5-bromo-2-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433568
6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107991736
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one
CID 107991530
6-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82772655
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429585
2-bromo-4-chloro-1-[chloro-(4-fluorophenyl)methyl]benzene
CID 107991413
2-bromo-4-chloro-1-[chloro-(4-fluoro-3-methylphenyl)methyl]benzene
CID 107992000
7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81111855
7-[bromo-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine (CID 107991454) is 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine is Clc1ccc(C(Cl)c2ccc3c(c2)OCCO3)c(Br)c1.
What is the InChIKey of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is FVBBANZICOUPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2O2/c16-12-8-10(17)2-3-11(12)15(18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6H2.
What are the key properties of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 374.06 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 107991454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).