1,1,1,2-tetrabromo-4-chlorobutane

C4H5Br4Cl — CID 54571852

IUPAC1,1,1,2-tetrabromo-4-chlorobutane
SMILESClCCC(Br)C(Br)(Br)Br
InChIInChI=1S/C4H5Br4Cl/c5-3(1-2-9)4(6,7)8/h3H,1-2H2
InChIKeyZXVZGIAYVFPBAZ-UHFFFAOYSA-N
MW408.15 g/mol
LogP4.22
Rot. Bonds2

About 1,1,1,2-tetrabromo-4-chlorobutane

1,1,1,2-tetrabromo-4-chlorobutane (PubChem CID 54571852) has the molecular formula C4H5Br4Cl and a molecular weight of 408.15 g/mol. Its IUPAC name is 1,1,1,2-tetrabromo-4-chlorobutane.

Molecular Properties

Compound Name1,1,1,2-tetrabromo-4-chlorobutane
PubChem CID54571852
Molecular FormulaC4H5Br4Cl
Molecular Weight408.15 g/mol
Exact Mass403.68
IUPAC Name1,1,1,2-tetrabromo-4-chlorobutane
SMILESClCCC(Br)C(Br)(Br)Br
InChIInChI=1S/C4H5Br4Cl/c5-3(1-2-9)4(6,7)8/h3H,1-2H2
InChIKeyZXVZGIAYVFPBAZ-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.15
LogP ≤ 54.22
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 1,1,1,2-tetrabromo-4-chlorobutane?
The IUPAC name of 1,1,1,2-tetrabromo-4-chlorobutane (CID 54571852) is 1,1,1,2-tetrabromo-4-chlorobutane.
What is the SMILES notation for 1,1,1,2-tetrabromo-4-chlorobutane?
The canonical SMILES for 1,1,1,2-tetrabromo-4-chlorobutane is ClCCC(Br)C(Br)(Br)Br.
What is the InChIKey of 1,1,1,2-tetrabromo-4-chlorobutane?
The InChIKey is ZXVZGIAYVFPBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br4Cl/c5-3(1-2-9)4(6,7)8/h3H,1-2H2.
What are the key properties of 1,1,1,2-tetrabromo-4-chlorobutane?
1,1,1,2-tetrabromo-4-chlorobutane has a molecular weight of 408.15 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrabromo-4-chlorobutane is sourced from PubChem (CID 54571852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).