1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate

C4HCl7O2 — CID 174517008

IUPAC1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate
SMILESO=C(OC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl7O2/c5-1(3(6,7)8)13-2(12)4(9,10)11/h1H
InChIKeyNBAFYWUYCOGKHQ-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.83
Rot. Bonds1

About 1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate

1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate (PubChem CID 174517008) has the molecular formula C4HCl7O2 and a molecular weight of 329.22 g/mol. Its IUPAC name is 1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate
PubChem CID174517008
Molecular FormulaC4HCl7O2
Molecular Weight329.22 g/mol
Exact Mass325.78
IUPAC Name1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate
SMILESO=C(OC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl7O2/c5-1(3(6,7)8)13-2(12)4(9,10)11/h1H
InChIKeyNBAFYWUYCOGKHQ-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,2,2-tetrachloroethyl carbonochloridate
CID 2733327
bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate
CID 88803570
1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate
CID 57189263
1,2,2,2-tetrachloroethyl N-(tritiomethyl)carbamate
CID 10354405
phenyl 1,2,2,2-tetrachloroethyl carbonate
CID 67688124
diphenoxymethyl 2,2,2-trichloroacetate
CID 66798229
1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate
CID 71340882
2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate
CID 518752
1-cyclopentylethyl 2,2,2-trichloroacetate
CID 566281
(2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate
CID 11068173
(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate
CID 101263955
[(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate
CID 102478815

Frequently Asked Questions

What is the IUPAC name of 1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate?
The IUPAC name of 1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate (CID 174517008) is 1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate.
What is the SMILES notation for 1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate?
The canonical SMILES for 1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate is O=C(OC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate?
The InChIKey is NBAFYWUYCOGKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl7O2/c5-1(3(6,7)8)13-2(12)4(9,10)11/h1H.
What are the key properties of 1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate?
1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate has a molecular weight of 329.22 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate is sourced from PubChem (CID 174517008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).