7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine

C14H18BrClO2 — CID 63445012

IUPAC7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCCCCCC(Br)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H18BrClO2/c1-2-3-4-5-11(15)10-8-13-14(9-12(10)16)18-7-6-17-13/h8-9,11H,2-7H2,1H3
InChIKeyDQWSOJOQDLAYEF-UHFFFAOYSA-N
MW333.65 g/mol
LogP5.13
Rot. Bonds5

About 7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine

7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 63445012) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID63445012
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCCCCCC(Br)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H18BrClO2/c1-2-3-4-5-11(15)10-8-13-14(9-12(10)16)18-7-6-17-13/h8-9,11H,2-7H2,1H3
InChIKeyDQWSOJOQDLAYEF-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.65
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine
CID 43492695
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444656
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
CID 22079611
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine
CID 43497464
7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 114753517
8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63444731
1-(1-bromodecyl)-2,4-dichlorobenzene
CID 65427160
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82990053
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 63445012) is 7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine is CCCCCC(Br)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DQWSOJOQDLAYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-2-3-4-5-11(15)10-8-13-14(9-12(10)16)18-7-6-17-13/h8-9,11H,2-7H2,1H3.
What are the key properties of 7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 333.65 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63445012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).