5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole

C11H10Cl4O2 — CID 12867442

IUPAC5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole
SMILESClC(Cc1ccc2c(c1)OCO2)CC(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl4O2/c12-8(5-11(13,14)15)3-7-1-2-9-10(4-7)17-6-16-9/h1-2,4,8H,3,5-6H2
InChIKeyMLUFGDZJKOKHJM-UHFFFAOYSA-N
MW316.01 g/mol
LogP4.33
Rot. Bonds3

About 5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole

5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole (PubChem CID 12867442) has the molecular formula C11H10Cl4O2 and a molecular weight of 316.01 g/mol. Its IUPAC name is 5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole
PubChem CID12867442
Molecular FormulaC11H10Cl4O2
Molecular Weight316.01 g/mol
Exact Mass313.94
IUPAC Name5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole
SMILESClC(Cc1ccc2c(c1)OCO2)CC(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl4O2/c12-8(5-11(13,14)15)3-7-1-2-9-10(4-7)17-6-16-9/h1-2,4,8H,3,5-6H2
InChIKeyMLUFGDZJKOKHJM-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.01
LogP ≤ 54.33
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

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
CID 69401308
2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
CID 21438828
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole?
The IUPAC name of 5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole (CID 12867442) is 5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole?
The canonical SMILES for 5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole is ClC(Cc1ccc2c(c1)OCO2)CC(Cl)(Cl)Cl.
What is the InChIKey of 5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole?
The InChIKey is MLUFGDZJKOKHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl4O2/c12-8(5-11(13,14)15)3-7-1-2-9-10(4-7)17-6-16-9/h1-2,4,8H,3,5-6H2.
What are the key properties of 5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole?
5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole has a molecular weight of 316.01 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole is sourced from PubChem (CID 12867442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).