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

C16H13BrCl2O2 — CID 63433024

IUPAC6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc(CC(Cl)c2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C16H13BrCl2O2/c17-13-9-16-15(20-5-6-21-16)8-12(13)14(19)7-10-1-3-11(18)4-2-10/h1-4,8-9,14H,5-7H2
InChIKeyCVRHVNQSVWBAJT-UHFFFAOYSA-N
MW388.09 g/mol
LogP5.40
Rot. Bonds3

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

6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63433024) has the molecular formula C16H13BrCl2O2 and a molecular weight of 388.09 g/mol. Its IUPAC name is 6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63433024
Molecular FormulaC16H13BrCl2O2
Molecular Weight388.09 g/mol
Exact Mass385.95
IUPAC Name6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc(CC(Cl)c2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C16H13BrCl2O2/c17-13-9-16-15(20-5-6-21-16)8-12(13)14(19)7-10-1-3-11(18)4-2-10/h1-4,8-9,14H,5-7H2
InChIKeyCVRHVNQSVWBAJT-UHFFFAOYSA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.09
LogP ≤ 55.40
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

7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63436635
6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 63433116
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107991736
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine
CID 43330374
5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole
CID 55222555
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286
6-bromo-7-[bromo-(4-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441600
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433202
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 107991454
6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 81265650
6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107099079

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (CID 63433024) is 6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is Clc1ccc(CC(Cl)c2cc3c(cc2Br)OCCO3)cc1.
What is the InChIKey of 6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is CVRHVNQSVWBAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2O2/c17-13-9-16-15(20-5-6-21-16)8-12(13)14(19)7-10-1-3-11(18)4-2-10/h1-4,8-9,14H,5-7H2.
What are the key properties of 6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 388.09 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63433024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).