6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine

C16H14Br2O2 — CID 63438440

IUPAC6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrc1cccc(CC(Br)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H14Br2O2/c17-13-3-1-2-11(8-13)9-14(18)12-4-5-15-16(10-12)20-7-6-19-15/h1-5,8,10,14H,6-7,9H2
InChIKeyYIGDKVSFDJPVBR-UHFFFAOYSA-N
MW398.09 g/mol
LogP4.90
Rot. Bonds3

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

6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63438440) has the molecular formula C16H14Br2O2 and a molecular weight of 398.09 g/mol. Its IUPAC name is 6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63438440
Molecular FormulaC16H14Br2O2
Molecular Weight398.09 g/mol
Exact Mass395.94
IUPAC Name6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrc1cccc(CC(Br)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H14Br2O2/c17-13-3-1-2-11(8-13)9-14(18)12-4-5-15-16(10-12)20-7-6-19-15/h1-5,8,10,14H,6-7,9H2
InChIKeyYIGDKVSFDJPVBR-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.09
LogP ≤ 54.90
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-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437541
6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 61096093
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol
CID 63900962
4-[1-bromo-2-(3-bromophenyl)ethyl]-1,2-diethylbenzene
CID 115482941
2-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 60616411
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)ethanol
CID 61088048
6-[2-(3-bromophenyl)-1-chloroethyl]-3,4-dihydro-2H-chromene
CID 63435145
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
4-[1-bromo-2-(3-bromophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63442669
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144

Frequently Asked Questions

What is the IUPAC name of 6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (CID 63438440) is 6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is Brc1cccc(CC(Br)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YIGDKVSFDJPVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O2/c17-13-3-1-2-11(8-13)9-14(18)12-4-5-15-16(10-12)20-7-6-19-15/h1-5,8,10,14H,6-7,9H2.
What are the key properties of 6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 398.09 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63438440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).