ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate

C7H8ClF3O4 — CID 131854073

IUPACethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCCOC(=O)C(CCl)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8ClF3O4/c1-2-14-5(12)4(3-8)15-6(13)7(9,10)11/h4H,2-3H2,1H3
InChIKeyDWQHYCYEVHVSAC-UHFFFAOYSA-N
MW248.58 g/mol
LogP1.26
Rot. Bonds4

About ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate

ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate (PubChem CID 131854073) has the molecular formula C7H8ClF3O4 and a molecular weight of 248.58 g/mol. Its IUPAC name is ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate
PubChem CID131854073
Molecular FormulaC7H8ClF3O4
Molecular Weight248.58 g/mol
Exact Mass248.01
IUPAC Nameethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCCOC(=O)C(CCl)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8ClF3O4/c1-2-14-5(12)4(3-8)15-6(13)7(9,10)11/h4H,2-3H2,1H3
InChIKeyDWQHYCYEVHVSAC-UHFFFAOYSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.58
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate?
The IUPAC name of ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate (CID 131854073) is ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate.
What is the SMILES notation for ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate?
The canonical SMILES for ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate is CCOC(=O)C(CCl)OC(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate?
The InChIKey is DWQHYCYEVHVSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3O4/c1-2-14-5(12)4(3-8)15-6(13)7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate?
ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate has a molecular weight of 248.58 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-(2,2,2-trifluoroacetyl)oxypropanoate is sourced from PubChem (CID 131854073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).