6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C15H10Br3ClO2 — CID 107991736

IUPAC6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc(C(Br)c2cc3c(cc2Br)OCCO3)c(Br)c1
InChIInChI=1S/C15H10Br3ClO2/c16-11-5-8(19)1-2-9(11)15(18)10-6-13-14(7-12(10)17)21-4-3-20-13/h1-2,5-7,15H,3-4H2
InChIKeyCFFDLTHRYJZGIC-UHFFFAOYSA-N
MW497.41 g/mol
LogP6.12
Rot. Bonds2

About 6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 107991736) has the molecular formula C15H10Br3ClO2 and a molecular weight of 497.41 g/mol. Its IUPAC name is 6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID107991736
Molecular FormulaC15H10Br3ClO2
Molecular Weight497.41 g/mol
Exact Mass493.79
IUPAC Name6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc(C(Br)c2cc3c(cc2Br)OCCO3)c(Br)c1
InChIInChI=1S/C15H10Br3ClO2/c16-11-5-8(19)1-2-9(11)15(18)10-6-13-14(7-12(10)17)21-4-3-20-13/h1-2,5-7,15H,3-4H2
InChIKeyCFFDLTHRYJZGIC-UHFFFAOYSA-N
XLogP6.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 56.12
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

6-bromo-7-[bromo-(4-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441600
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 107991454
6-bromo-7-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441557
6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441639
6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441059
6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433024
7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106689094
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dibromophenyl)methanamine
CID 107950268
3-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,5-dichlorothiophene
CID 107991757
5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 107991847

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 107991736) is 6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Clc1ccc(C(Br)c2cc3c(cc2Br)OCCO3)c(Br)c1.
What is the InChIKey of 6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is CFFDLTHRYJZGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br3ClO2/c16-11-5-8(19)1-2-9(11)15(18)10-6-13-14(7-12(10)17)21-4-3-20-13/h1-2,5-7,15H,3-4H2.
What are the key properties of 6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 497.41 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 107991736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).