2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate

C6H4Cl3F3O4 — CID 173357697

IUPAC2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate
SMILESO=COC(C(=O)OCC(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C6H4Cl3F3O4/c7-6(8,9)3(16-2-13)4(14)15-1-5(10,11)12/h2-3H,1H2
InChIKeyOYQCPTDOFRGJOM-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.00
Rot. Bonds4

About 2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate

2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate (PubChem CID 173357697) has the molecular formula C6H4Cl3F3O4 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate
PubChem CID173357697
Molecular FormulaC6H4Cl3F3O4
Molecular Weight303.45 g/mol
Exact Mass301.91
IUPAC Name2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate
SMILESO=COC(C(=O)OCC(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C6H4Cl3F3O4/c7-6(8,9)3(16-2-13)4(14)15-1-5(10,11)12/h2-3H,1H2
InChIKeyOYQCPTDOFRGJOM-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate (CID 173357697) is 2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate is O=COC(C(=O)OCC(F)(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate?
The InChIKey is OYQCPTDOFRGJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl3F3O4/c7-6(8,9)3(16-2-13)4(14)15-1-5(10,11)12/h2-3H,1H2.
What are the key properties of 2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate?
2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate has a molecular weight of 303.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate is sourced from PubChem (CID 173357697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).