diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate

C12H19F3O4 — CID 103972988

IUPACdiethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate
SMILESCCOC(=O)C(CC)(CCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H19F3O4/c1-4-11(9(16)18-5-2,10(17)19-6-3)7-8-12(13,14)15/h4-8H2,1-3H3
InChIKeyNXBRTFYUMDINTJ-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.85
Rot. Bonds7

About diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate

diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate (PubChem CID 103972988) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate
PubChem CID103972988
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Namediethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate
SMILESCCOC(=O)C(CC)(CCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H19F3O4/c1-4-11(9(16)18-5-2,10(17)19-6-3)7-8-12(13,14)15/h4-8H2,1-3H3
InChIKeyNXBRTFYUMDINTJ-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl dipropylmalonate
CID 80168
Diethyl butylmethylmalonate
CID 41326
Propanedioic acid, butylethyl-, diethyl ester
CID 69001
Diethyl sec-butylethylmalonate
CID 78939
Diethyl methylpropylmalonate
CID 41654
1,3-Diethyl 2-ethyl-2-propylpropanedioate
CID 14594496
Dimethyl 2,2-dipropylmalonate
CID 589321
Diethyl 2-(difluoromethyl)cyclopropane-1,1-dicarboxylate
CID 124171540
Dimethylmalonic acid, isohexyl 2,2,3,3,3-pentafluoropropyl ester
CID 91691350
Dimethylmalonic acid, 2,2,3,4,4,4-hexafluorobutyl isohexyl ester
CID 91691471
Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl hexyl ester
CID 91691552
Diethylmalonic acid, hexyl 2,2,3,3-tetrafluoropropyl ester
CID 91691553

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate?
The IUPAC name of diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate (CID 103972988) is diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate is CCOC(=O)C(CC)(CCC(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate?
The InChIKey is NXBRTFYUMDINTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-4-11(9(16)18-5-2,10(17)19-6-3)7-8-12(13,14)15/h4-8H2,1-3H3.
What are the key properties of diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate?
diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate has a molecular weight of 284.27 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate is sourced from PubChem (CID 103972988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).