5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine

C16H14BrClO2 — CID 63542434

IUPAC5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc(CC(Br)c2cccc3c2OCCO3)cc1
InChIInChI=1S/C16H14BrClO2/c17-14(10-11-4-6-12(18)7-5-11)13-2-1-3-15-16(13)20-9-8-19-15/h1-7,14H,8-10H2
InChIKeyFVUBDRCPHJIFMF-UHFFFAOYSA-N
MW353.64 g/mol
LogP4.79
Rot. Bonds3

About 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine

5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63542434) has the molecular formula C16H14BrClO2 and a molecular weight of 353.64 g/mol. Its IUPAC name is 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63542434
Molecular FormulaC16H14BrClO2
Molecular Weight353.64 g/mol
Exact Mass351.99
IUPAC Name5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc(CC(Br)c2cccc3c2OCCO3)cc1
InChIInChI=1S/C16H14BrClO2/c17-14(10-11-4-6-12(18)7-5-11)13-2-1-3-15-16(13)20-9-8-19-15/h1-7,14H,8-10H2
InChIKeyFVUBDRCPHJIFMF-UHFFFAOYSA-N
XLogP4.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.64
LogP ≤ 54.79
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

5-[1-bromo-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63018356
2-[2-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethyl]-5-methylpyridine
CID 66455306
(4-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105076308
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-methylphenyl)ethanol
CID 63016038
1-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dimethylbenzene
CID 63542441
2-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine
CID 62503751
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538966
[1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-iodophenyl)ethyl]hydrazine
CID 105310293
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 61078419
6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433024
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
2-(4-bromo-2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol
CID 105126709

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (CID 63542434) is 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is Clc1ccc(CC(Br)c2cccc3c2OCCO3)cc1.
What is the InChIKey of 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is FVUBDRCPHJIFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO2/c17-14(10-11-4-6-12(18)7-5-11)13-2-1-3-15-16(13)20-9-8-19-15/h1-7,14H,8-10H2.
What are the key properties of 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 353.64 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63542434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).