1,1,1,3-tetrabromo-4-chloro-4-methylhexane

C7H11Br4Cl — CID 71384171

IUPAC1,1,1,3-tetrabromo-4-chloro-4-methylhexane
SMILESCCC(C)(Cl)C(Br)CC(Br)(Br)Br
InChIInChI=1S/C7H11Br4Cl/c1-3-6(2,12)5(8)4-7(9,10)11/h5H,3-4H2,1-2H3
InChIKeyVIOHYUIAXOUPIQ-UHFFFAOYSA-N
MW450.23 g/mol
LogP5.39
Rot. Bonds3

About 1,1,1,3-tetrabromo-4-chloro-4-methylhexane

1,1,1,3-tetrabromo-4-chloro-4-methylhexane (PubChem CID 71384171) has the molecular formula C7H11Br4Cl and a molecular weight of 450.23 g/mol. Its IUPAC name is 1,1,1,3-tetrabromo-4-chloro-4-methylhexane.

Molecular Properties

Compound Name1,1,1,3-tetrabromo-4-chloro-4-methylhexane
PubChem CID71384171
Molecular FormulaC7H11Br4Cl
Molecular Weight450.23 g/mol
Exact Mass445.73
IUPAC Name1,1,1,3-tetrabromo-4-chloro-4-methylhexane
SMILESCCC(C)(Cl)C(Br)CC(Br)(Br)Br
InChIInChI=1S/C7H11Br4Cl/c1-3-6(2,12)5(8)4-7(9,10)11/h5H,3-4H2,1-2H3
InChIKeyVIOHYUIAXOUPIQ-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.23
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,3-tetrabromo-4-chloro-4-methylhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3-tetrabromo-4-chloro-4-methylhexane?
The IUPAC name of 1,1,1,3-tetrabromo-4-chloro-4-methylhexane (CID 71384171) is 1,1,1,3-tetrabromo-4-chloro-4-methylhexane.
What is the SMILES notation for 1,1,1,3-tetrabromo-4-chloro-4-methylhexane?
The canonical SMILES for 1,1,1,3-tetrabromo-4-chloro-4-methylhexane is CCC(C)(Cl)C(Br)CC(Br)(Br)Br.
What is the InChIKey of 1,1,1,3-tetrabromo-4-chloro-4-methylhexane?
The InChIKey is VIOHYUIAXOUPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br4Cl/c1-3-6(2,12)5(8)4-7(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1,3-tetrabromo-4-chloro-4-methylhexane?
1,1,1,3-tetrabromo-4-chloro-4-methylhexane has a molecular weight of 450.23 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3-tetrabromo-4-chloro-4-methylhexane is sourced from PubChem (CID 71384171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).