2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate

C8H11Cl3O3 — CID 54427849

IUPAC2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate
SMILESO=C(CC1CCCO1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O3/c9-8(10,11)5-14-7(12)4-6-2-1-3-13-6/h6H,1-5H2
InChIKeyWFJRWUMCRXYXEB-UHFFFAOYSA-N
MW261.53 g/mol
LogP2.47
Rot. Bonds3

About 2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate

2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate (PubChem CID 54427849) has the molecular formula C8H11Cl3O3 and a molecular weight of 261.53 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate
PubChem CID54427849
Molecular FormulaC8H11Cl3O3
Molecular Weight261.53 g/mol
Exact Mass259.98
IUPAC Name2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate
SMILESO=C(CC1CCCO1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O3/c9-8(10,11)5-14-7(12)4-6-2-1-3-13-6/h6H,1-5H2
InChIKeyWFJRWUMCRXYXEB-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

(2-ethoxy-2-oxoethyl) 2-(oxolan-2-yl)acetate
CID 78876031
ethyl 2-(oxepan-2-yl)acetate
CID 14174537
2-[(2S)-oxolan-2-yl]acetamide
CID 89422838
4-oxopentyl 2-(oxolan-2-yl)acetate
CID 78875192
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
2-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 166002219
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
1,1,1-trifluoro-3-(oxolan-2-yl)propan-2-one
CID 62963522
methyl 3-(oxolan-2-ylmethyl)but-3-enoate
CID 117268632
4-methoxy-1-(oxolan-2-yl)butan-2-one
CID 62620585
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
methyl (2R)-1-[2-(oxolan-2-yl)acetyl]piperidine-2-carboxylate
CID 79832834

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate?
The IUPAC name of 2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate (CID 54427849) is 2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate?
The canonical SMILES for 2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate is O=C(CC1CCCO1)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate?
The InChIKey is WFJRWUMCRXYXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O3/c9-8(10,11)5-14-7(12)4-6-2-1-3-13-6/h6H,1-5H2.
What are the key properties of 2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate?
2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate has a molecular weight of 261.53 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate is sourced from PubChem (CID 54427849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).