4-bromo-1,1-dichlorobutane

C4H7BrCl2 — CID 56636251

IUPAC4-bromo-1,1-dichlorobutane
SMILESClC(Cl)CCCBr
InChIInChI=1S/C4H7BrCl2/c5-3-1-2-4(6)7/h4H,1-3H2
InChIKeyTYSUVCDQZJIIOR-UHFFFAOYSA-N
MW205.91 g/mol
LogP2.97
Rot. Bonds3

About 4-bromo-1,1-dichlorobutane

4-bromo-1,1-dichlorobutane (PubChem CID 56636251) has the molecular formula C4H7BrCl2 and a molecular weight of 205.91 g/mol. Its IUPAC name is 4-bromo-1,1-dichlorobutane.

Molecular Properties

Compound Name4-bromo-1,1-dichlorobutane
PubChem CID56636251
Molecular FormulaC4H7BrCl2
Molecular Weight205.91 g/mol
Exact Mass203.91
IUPAC Name4-bromo-1,1-dichlorobutane
SMILESClC(Cl)CCCBr
InChIInChI=1S/C4H7BrCl2/c5-3-1-2-4(6)7/h4H,1-3H2
InChIKeyTYSUVCDQZJIIOR-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.91
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1-dichlorobutane?
The IUPAC name of 4-bromo-1,1-dichlorobutane (CID 56636251) is 4-bromo-1,1-dichlorobutane.
What is the SMILES notation for 4-bromo-1,1-dichlorobutane?
The canonical SMILES for 4-bromo-1,1-dichlorobutane is ClC(Cl)CCCBr.
What is the InChIKey of 4-bromo-1,1-dichlorobutane?
The InChIKey is TYSUVCDQZJIIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrCl2/c5-3-1-2-4(6)7/h4H,1-3H2.
What are the key properties of 4-bromo-1,1-dichlorobutane?
4-bromo-1,1-dichlorobutane has a molecular weight of 205.91 g/mol, XLogP of 2.97, 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-dichlorobutane is sourced from PubChem (CID 56636251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).