4-bromo-1,1,2,2,3-pentachlorobutane

C4H4BrCl5 — CID 87770727

IUPAC4-bromo-1,1,2,2,3-pentachlorobutane
SMILESClC(Cl)C(Cl)(Cl)C(Cl)CBr
InChIInChI=1S/C4H4BrCl5/c5-1-2(6)4(9,10)3(7)8/h2-3H,1H2
InChIKeyYWGZZQCFOVGFIS-UHFFFAOYSA-N
MW309.25 g/mol
LogP3.97
Rot. Bonds3

About 4-bromo-1,1,2,2,3-pentachlorobutane

4-bromo-1,1,2,2,3-pentachlorobutane (PubChem CID 87770727) has the molecular formula C4H4BrCl5 and a molecular weight of 309.25 g/mol. Its IUPAC name is 4-bromo-1,1,2,2,3-pentachlorobutane.

Molecular Properties

Compound Name4-bromo-1,1,2,2,3-pentachlorobutane
PubChem CID87770727
Molecular FormulaC4H4BrCl5
Molecular Weight309.25 g/mol
Exact Mass305.79
IUPAC Name4-bromo-1,1,2,2,3-pentachlorobutane
SMILESClC(Cl)C(Cl)(Cl)C(Cl)CBr
InChIInChI=1S/C4H4BrCl5/c5-1-2(6)4(9,10)3(7)8/h2-3H,1H2
InChIKeyYWGZZQCFOVGFIS-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-1,1-dichlorobutane
CID 56636251
1,1,2-Trichloro-3-bromopropane
CID 21679089
1,2-Dibromo-1,3,4,4-tetrachlorobutane
CID 15656285
1-Bromo-3,4-dichlorobutane
CID 44630142
3-Bromo-1,1,1,4-tetrachlorobutane
CID 12718039
1,1-Dibromo-3,4-dichlorobutane
CID 54522794
(2S)-3-bromo-1,1,2-trichloropropane
CID 638092
1-Bromo-1,4-dichlorobutane
CID 19839145
1,1,1-Tribromo-3,4,4-trichlorobutane
CID 20371991
1,4-Dibromo-1,2,3,4-tetrachlorobutane
CID 21519874
1-Bromo-1,2,3,4-tetrachlorobutane
CID 21806485
1,1-Dibromo-1,2,3,4-tetrachlorobutane
CID 22078459

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1,2,2,3-pentachlorobutane?
The IUPAC name of 4-bromo-1,1,2,2,3-pentachlorobutane (CID 87770727) is 4-bromo-1,1,2,2,3-pentachlorobutane.
What is the SMILES notation for 4-bromo-1,1,2,2,3-pentachlorobutane?
The canonical SMILES for 4-bromo-1,1,2,2,3-pentachlorobutane is ClC(Cl)C(Cl)(Cl)C(Cl)CBr.
What is the InChIKey of 4-bromo-1,1,2,2,3-pentachlorobutane?
The InChIKey is YWGZZQCFOVGFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrCl5/c5-1-2(6)4(9,10)3(7)8/h2-3H,1H2.
What are the key properties of 4-bromo-1,1,2,2,3-pentachlorobutane?
4-bromo-1,1,2,2,3-pentachlorobutane has a molecular weight of 309.25 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1,2,2,3-pentachlorobutane is sourced from PubChem (CID 87770727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).