formyl 2,2,2-trichloroacetate

C3HCl3O3 — CID 57087058

IUPACformyl 2,2,2-trichloroacetate
SMILESO=COC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C3HCl3O3/c4-3(5,6)2(8)9-1-7/h1H
InChIKeyOKINQIPGFTYRED-UHFFFAOYSA-N
MW191.40 g/mol
LogP1.06
Rot. Bonds1

About formyl 2,2,2-trichloroacetate

formyl 2,2,2-trichloroacetate (PubChem CID 57087058) has the molecular formula C3HCl3O3 and a molecular weight of 191.40 g/mol. Its IUPAC name is formyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Nameformyl 2,2,2-trichloroacetate
PubChem CID57087058
Molecular FormulaC3HCl3O3
Molecular Weight191.40 g/mol
Exact Mass189.90
IUPAC Nameformyl 2,2,2-trichloroacetate
SMILESO=COC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C3HCl3O3/c4-3(5,6)2(8)9-1-7/h1H
InChIKeyOKINQIPGFTYRED-UHFFFAOYSA-N
XLogP1.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.40
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 2,2,2-trichloroacetate?
The IUPAC name of formyl 2,2,2-trichloroacetate (CID 57087058) is formyl 2,2,2-trichloroacetate.
What is the SMILES notation for formyl 2,2,2-trichloroacetate?
The canonical SMILES for formyl 2,2,2-trichloroacetate is O=COC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of formyl 2,2,2-trichloroacetate?
The InChIKey is OKINQIPGFTYRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HCl3O3/c4-3(5,6)2(8)9-1-7/h1H.
What are the key properties of formyl 2,2,2-trichloroacetate?
formyl 2,2,2-trichloroacetate has a molecular weight of 191.40 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2,2,2-trichloroacetate is sourced from PubChem (CID 57087058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).