1,1,1-tribromo-2-(tribromomethyl)butane

C5H6Br6 — CID 54380667

IUPAC1,1,1-tribromo-2-(tribromomethyl)butane
SMILESCCC(C(Br)(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C5H6Br6/c1-2-3(4(6,7)8)5(9,10)11/h3H,2H2,1H3
InChIKeyWFJZJCBGGIWXAY-UHFFFAOYSA-N
MW545.53 g/mol
LogP5.69
Rot. Bonds1

About 1,1,1-tribromo-2-(tribromomethyl)butane

1,1,1-tribromo-2-(tribromomethyl)butane (PubChem CID 54380667) has the molecular formula C5H6Br6 and a molecular weight of 545.53 g/mol. Its IUPAC name is 1,1,1-tribromo-2-(tribromomethyl)butane.

Molecular Properties

Compound Name1,1,1-tribromo-2-(tribromomethyl)butane
PubChem CID54380667
Molecular FormulaC5H6Br6
Molecular Weight545.53 g/mol
Exact Mass539.56
IUPAC Name1,1,1-tribromo-2-(tribromomethyl)butane
SMILESCCC(C(Br)(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C5H6Br6/c1-2-3(4(6,7)8)5(9,10)11/h3H,2H2,1H3
InChIKeyWFJZJCBGGIWXAY-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-tribromo-2-(tribromomethyl)butane?
The IUPAC name of 1,1,1-tribromo-2-(tribromomethyl)butane (CID 54380667) is 1,1,1-tribromo-2-(tribromomethyl)butane.
What is the SMILES notation for 1,1,1-tribromo-2-(tribromomethyl)butane?
The canonical SMILES for 1,1,1-tribromo-2-(tribromomethyl)butane is CCC(C(Br)(Br)Br)C(Br)(Br)Br.
What is the InChIKey of 1,1,1-tribromo-2-(tribromomethyl)butane?
The InChIKey is WFJZJCBGGIWXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Br6/c1-2-3(4(6,7)8)5(9,10)11/h3H,2H2,1H3.
What are the key properties of 1,1,1-tribromo-2-(tribromomethyl)butane?
1,1,1-tribromo-2-(tribromomethyl)butane has a molecular weight of 545.53 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tribromo-2-(tribromomethyl)butane is sourced from PubChem (CID 54380667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).