4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one

C7H8BrCl3O2 — CID 71411309

IUPAC4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one
SMILESO=C1CC(C(Br)CC(Cl)(Cl)Cl)CO1
InChIInChI=1S/C7H8BrCl3O2/c8-5(2-7(9,10)11)4-1-6(12)13-3-4/h4-5H,1-3H2
InChIKeyIFJDFJWWRNUVCY-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.07
Rot. Bonds2

About 4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one

4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one (PubChem CID 71411309) has the molecular formula C7H8BrCl3O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one.

Molecular Properties

Compound Name4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one
PubChem CID71411309
Molecular FormulaC7H8BrCl3O2
Molecular Weight310.40 g/mol
Exact Mass307.88
IUPAC Name4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one
SMILESO=C1CC(C(Br)CC(Cl)(Cl)Cl)CO1
InChIInChI=1S/C7H8BrCl3O2/c8-5(2-7(9,10)11)4-1-6(12)13-3-4/h4-5H,1-3H2
InChIKeyIFJDFJWWRNUVCY-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one?
The IUPAC name of 4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one (CID 71411309) is 4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one.
What is the SMILES notation for 4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one?
The canonical SMILES for 4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one is O=C1CC(C(Br)CC(Cl)(Cl)Cl)CO1.
What is the InChIKey of 4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one?
The InChIKey is IFJDFJWWRNUVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrCl3O2/c8-5(2-7(9,10)11)4-1-6(12)13-3-4/h4-5H,1-3H2.
What are the key properties of 4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one?
4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one has a molecular weight of 310.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one is sourced from PubChem (CID 71411309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).