dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate

C7H9F3O5 — CID 146296842

IUPACdimethyl 2-(2,2,2-trifluoroethoxy)propanedioate
SMILESCOC(=O)C(OCC(F)(F)F)C(=O)OC
InChIInChI=1S/C7H9F3O5/c1-13-5(11)4(6(12)14-2)15-3-7(8,9)10/h4H,3H2,1-2H3
InChIKeyPOZSPBFXOHVCTH-UHFFFAOYSA-N
MW230.14 g/mol
LogP0.28
Rot. Bonds4

About dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate

dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate (PubChem CID 146296842) has the molecular formula C7H9F3O5 and a molecular weight of 230.14 g/mol. Its IUPAC name is dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,2,2-trifluoroethoxy)propanedioate
PubChem CID146296842
Molecular FormulaC7H9F3O5
Molecular Weight230.14 g/mol
Exact Mass230.04
IUPAC Namedimethyl 2-(2,2,2-trifluoroethoxy)propanedioate
SMILESCOC(=O)C(OCC(F)(F)F)C(=O)OC
InChIInChI=1S/C7H9F3O5/c1-13-5(11)4(6(12)14-2)15-3-7(8,9)10/h4H,3H2,1-2H3
InChIKeyPOZSPBFXOHVCTH-UHFFFAOYSA-N
XLogP0.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl N-methoxycarbamate
CID 65168313
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
CID 65168435
methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
CID 23236316
1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate
CID 88537906
amino(2,2,2-trifluoroethoxy)methanol
CID 91264167
2-fluoro-2-(2,2,2-trifluoroethoxy)acetic acid
CID 79357398
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl 3-hydroxy-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoate
CID 103940728
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
methyl 2-(2,2,2-trifluoroethoxy)acetate
CID 19381016
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate?
The IUPAC name of dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate (CID 146296842) is dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate.
What is the SMILES notation for dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate?
The canonical SMILES for dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate is COC(=O)C(OCC(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate?
The InChIKey is POZSPBFXOHVCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O5/c1-13-5(11)4(6(12)14-2)15-3-7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate?
dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate has a molecular weight of 230.14 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate is sourced from PubChem (CID 146296842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).