2-(trichloromethoxy)propane

C4H7Cl3O — CID 87418636

IUPAC2-(trichloromethoxy)propane
SMILESCC(C)OC(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl3O/c1-3(2)8-4(5,6)7/h3H,1-2H3
InChIKeyMNBJNBHWRIYIHU-UHFFFAOYSA-N
MW177.46 g/mol
LogP2.74
Rot. Bonds1

About 2-(trichloromethoxy)propane

2-(trichloromethoxy)propane (PubChem CID 87418636) has the molecular formula C4H7Cl3O and a molecular weight of 177.46 g/mol. Its IUPAC name is 2-(trichloromethoxy)propane.

Molecular Properties

Compound Name2-(trichloromethoxy)propane
PubChem CID87418636
Molecular FormulaC4H7Cl3O
Molecular Weight177.46 g/mol
Exact Mass175.96
IUPAC Name2-(trichloromethoxy)propane
SMILESCC(C)OC(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl3O/c1-3(2)8-4(5,6)7/h3H,1-2H3
InChIKeyMNBJNBHWRIYIHU-UHFFFAOYSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(trichloromethoxy)propane?
The IUPAC name of 2-(trichloromethoxy)propane (CID 87418636) is 2-(trichloromethoxy)propane.
What is the SMILES notation for 2-(trichloromethoxy)propane?
The canonical SMILES for 2-(trichloromethoxy)propane is CC(C)OC(Cl)(Cl)Cl.
What is the InChIKey of 2-(trichloromethoxy)propane?
The InChIKey is MNBJNBHWRIYIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl3O/c1-3(2)8-4(5,6)7/h3H,1-2H3.
What are the key properties of 2-(trichloromethoxy)propane?
2-(trichloromethoxy)propane has a molecular weight of 177.46 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethoxy)propane is sourced from PubChem (CID 87418636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).