ethane;2,2,2-trichloroethyl acetate

C6H11Cl3O2 — CID 143703909

IUPACethane;2,2,2-trichloroethyl acetate
SMILESCC.CC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O2.C2H6/c1-3(8)9-2-4(5,6)7;1-2/h2H2,1H3;1-2H3
InChIKeyUOPMEANUSQEAGH-UHFFFAOYSA-N
MW221.51 g/mol
LogP2.95
Rot. Bonds1

About ethane;2,2,2-trichloroethyl acetate

ethane;2,2,2-trichloroethyl acetate (PubChem CID 143703909) has the molecular formula C6H11Cl3O2 and a molecular weight of 221.51 g/mol. Its IUPAC name is ethane;2,2,2-trichloroethyl acetate.

Molecular Properties

Compound Nameethane;2,2,2-trichloroethyl acetate
PubChem CID143703909
Molecular FormulaC6H11Cl3O2
Molecular Weight221.51 g/mol
Exact Mass219.98
IUPAC Nameethane;2,2,2-trichloroethyl acetate
SMILESCC.CC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O2.C2H6/c1-3(8)9-2-4(5,6)7;1-2/h2H2,1H3;1-2H3
InChIKeyUOPMEANUSQEAGH-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2,2,2-trichloroethyl 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

(2,2-dichloro-3-iodopropyl) acetate
CID 146618168
2,2-dimethylpropyl acetate
CID 13552
3,3,3-trichloropropyl acetate
CID 14970937
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
2,2,2-trichloroethyl (2S)-2-aminopropanoate
CID 10900160
(2,2-diethyl-3,3-dimethylbutyl) acetate
CID 21363584
2,2-difluorobutyl acetate
CID 58275605
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
2,2,2-trichloroethyl disulfanylformate
CID 123237581
bis(2,2,2-trichloroethyl) 2-chloro-2-[[2-chloro-1,3-dioxo-1,3-bis(2,2,2-trichloroethoxy)propan-2-yl]disulfanyl]propanedioate
CID 10941912

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trichloroethyl acetate?
The IUPAC name of ethane;2,2,2-trichloroethyl acetate (CID 143703909) is ethane;2,2,2-trichloroethyl acetate.
What is the SMILES notation for ethane;2,2,2-trichloroethyl acetate?
The canonical SMILES for ethane;2,2,2-trichloroethyl acetate is CC.CC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of ethane;2,2,2-trichloroethyl acetate?
The InChIKey is UOPMEANUSQEAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O2.C2H6/c1-3(8)9-2-4(5,6)7;1-2/h2H2,1H3;1-2H3.
What are the key properties of ethane;2,2,2-trichloroethyl acetate?
ethane;2,2,2-trichloroethyl acetate has a molecular weight of 221.51 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,2-trichloroethyl acetate is sourced from PubChem (CID 143703909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).