2,2,2-trichloroethyl N,N-diethylcarbamate

C7H12Cl3NO2 — CID 10966873

IUPAC2,2,2-trichloroethyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H12Cl3NO2/c1-3-11(4-2)6(12)13-5-7(8,9)10/h3-5H2,1-2H3
InChIKeyNDXOZPZFKYMMQB-UHFFFAOYSA-N
MW248.54 g/mol
LogP2.84
Rot. Bonds3

About 2,2,2-trichloroethyl N,N-diethylcarbamate

2,2,2-trichloroethyl N,N-diethylcarbamate (PubChem CID 10966873) has the molecular formula C7H12Cl3NO2 and a molecular weight of 248.54 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N,N-diethylcarbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N,N-diethylcarbamate
PubChem CID10966873
Molecular FormulaC7H12Cl3NO2
Molecular Weight248.54 g/mol
Exact Mass246.99
IUPAC Name2,2,2-trichloroethyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H12Cl3NO2/c1-3-11(4-2)6(12)13-5-7(8,9)10/h3-5H2,1-2H3
InChIKeyNDXOZPZFKYMMQB-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.54
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl N,N-diethylcarbamate 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 2,2,2-trichloroethyl N,N-diethylcarbamate?
The IUPAC name of 2,2,2-trichloroethyl N,N-diethylcarbamate (CID 10966873) is 2,2,2-trichloroethyl N,N-diethylcarbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N,N-diethylcarbamate?
The canonical SMILES for 2,2,2-trichloroethyl N,N-diethylcarbamate is CCN(CC)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N,N-diethylcarbamate?
The InChIKey is NDXOZPZFKYMMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl3NO2/c1-3-11(4-2)6(12)13-5-7(8,9)10/h3-5H2,1-2H3.
What are the key properties of 2,2,2-trichloroethyl N,N-diethylcarbamate?
2,2,2-trichloroethyl N,N-diethylcarbamate has a molecular weight of 248.54 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N,N-diethylcarbamate is sourced from PubChem (CID 10966873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).