1,1,1-trichloro-2-deuteriooxyethane

C2H3Cl3O — CID 91006735

IUPAC1,1,1-trichloro-2-deuteriooxyethane
SMILES[2H]OCC(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2/i6D
InChIKeyKPWDGTGXUYRARH-RAMDWTOOSA-N
MW150.41 g/mol
LogP1.35
Rot. Bonds1

About 1,1,1-trichloro-2-deuteriooxyethane

1,1,1-trichloro-2-deuteriooxyethane (PubChem CID 91006735) has the molecular formula C2H3Cl3O and a molecular weight of 150.41 g/mol. Its IUPAC name is 1,1,1-trichloro-2-deuteriooxyethane.

Molecular Properties

Compound Name1,1,1-trichloro-2-deuteriooxyethane
PubChem CID91006735
Molecular FormulaC2H3Cl3O
Molecular Weight150.41 g/mol
Exact Mass148.93
IUPAC Name1,1,1-trichloro-2-deuteriooxyethane
SMILES[2H]OCC(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2/i6D
InChIKeyKPWDGTGXUYRARH-RAMDWTOOSA-N
XLogP1.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1-trichloro-2-deuteriooxyethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-2-deuteriooxyethane?
The IUPAC name of 1,1,1-trichloro-2-deuteriooxyethane (CID 91006735) is 1,1,1-trichloro-2-deuteriooxyethane.
What is the SMILES notation for 1,1,1-trichloro-2-deuteriooxyethane?
The canonical SMILES for 1,1,1-trichloro-2-deuteriooxyethane is [2H]OCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2-deuteriooxyethane?
The InChIKey is KPWDGTGXUYRARH-RAMDWTOOSA-N. The full InChI is InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2/i6D.
What are the key properties of 1,1,1-trichloro-2-deuteriooxyethane?
1,1,1-trichloro-2-deuteriooxyethane has a molecular weight of 150.41 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-2-deuteriooxyethane is sourced from PubChem (CID 91006735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).