1-bromo-1,3-dichloropropane

C3H5BrCl2 — CID 19372433

IUPAC1-bromo-1,3-dichloropropane
SMILESClCCC(Cl)Br
InChIInChI=1S/C3H5BrCl2/c4-3(6)1-2-5/h3H,1-2H2
InChIKeyFYTOHQVGQPKKTD-UHFFFAOYSA-N
MW191.88 g/mol
LogP2.58
Rot. Bonds2

About 1-bromo-1,3-dichloropropane

1-bromo-1,3-dichloropropane (PubChem CID 19372433) has the molecular formula C3H5BrCl2 and a molecular weight of 191.88 g/mol. Its IUPAC name is 1-bromo-1,3-dichloropropane.

Molecular Properties

Compound Name1-bromo-1,3-dichloropropane
PubChem CID19372433
Molecular FormulaC3H5BrCl2
Molecular Weight191.88 g/mol
Exact Mass189.90
IUPAC Name1-bromo-1,3-dichloropropane
SMILESClCCC(Cl)Br
InChIInChI=1S/C3H5BrCl2/c4-3(6)1-2-5/h3H,1-2H2
InChIKeyFYTOHQVGQPKKTD-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.88
LogP ≤ 52.58
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-1,3-dichloropropane?
The IUPAC name of 1-bromo-1,3-dichloropropane (CID 19372433) is 1-bromo-1,3-dichloropropane.
What is the SMILES notation for 1-bromo-1,3-dichloropropane?
The canonical SMILES for 1-bromo-1,3-dichloropropane is ClCCC(Cl)Br.
What is the InChIKey of 1-bromo-1,3-dichloropropane?
The InChIKey is FYTOHQVGQPKKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrCl2/c4-3(6)1-2-5/h3H,1-2H2.
What are the key properties of 1-bromo-1,3-dichloropropane?
1-bromo-1,3-dichloropropane has a molecular weight of 191.88 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,3-dichloropropane is sourced from PubChem (CID 19372433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).