1-bromo-1,1,3-trichloropropane

C3H4BrCl3 — CID 14366603

IUPAC1-bromo-1,1,3-trichloropropane
SMILESClCCC(Cl)(Cl)Br
InChIInChI=1S/C3H4BrCl3/c4-3(6,7)1-2-5/h1-2H2
InChIKeyLYLYOIIBBKMYSE-UHFFFAOYSA-N
MW226.33 g/mol
LogP3.14
Rot. Bonds2

About 1-bromo-1,1,3-trichloropropane

1-bromo-1,1,3-trichloropropane (PubChem CID 14366603) has the molecular formula C3H4BrCl3 and a molecular weight of 226.33 g/mol. Its IUPAC name is 1-bromo-1,1,3-trichloropropane.

Molecular Properties

Compound Name1-bromo-1,1,3-trichloropropane
PubChem CID14366603
Molecular FormulaC3H4BrCl3
Molecular Weight226.33 g/mol
Exact Mass223.86
IUPAC Name1-bromo-1,1,3-trichloropropane
SMILESClCCC(Cl)(Cl)Br
InChIInChI=1S/C3H4BrCl3/c4-3(6,7)1-2-5/h1-2H2
InChIKeyLYLYOIIBBKMYSE-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 53.14
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-bromo-1,1,3-trichloropropane?
The IUPAC name of 1-bromo-1,1,3-trichloropropane (CID 14366603) is 1-bromo-1,1,3-trichloropropane.
What is the SMILES notation for 1-bromo-1,1,3-trichloropropane?
The canonical SMILES for 1-bromo-1,1,3-trichloropropane is ClCCC(Cl)(Cl)Br.
What is the InChIKey of 1-bromo-1,1,3-trichloropropane?
The InChIKey is LYLYOIIBBKMYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrCl3/c4-3(6,7)1-2-5/h1-2H2.
What are the key properties of 1-bromo-1,1,3-trichloropropane?
1-bromo-1,1,3-trichloropropane has a molecular weight of 226.33 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,3-trichloropropane is sourced from PubChem (CID 14366603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).