diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate

C12H19F3O4 — CID 18450361

IUPACdiethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate
SMILESCCOC(=O)CC(C)(C(=O)OCC)C(C)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-5-18-9(16)7-11(4,10(17)19-6-2)8(3)12(13,14)15/h8H,5-7H2,1-4H3
InChIKeyNIVYXGURCVRNKN-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.71
Rot. Bonds6

About diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate

diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate (PubChem CID 18450361) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate
PubChem CID18450361
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Namediethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate
SMILESCCOC(=O)CC(C)(C(=O)OCC)C(C)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-5-18-9(16)7-11(4,10(17)19-6-2)8(3)12(13,14)15/h8H,5-7H2,1-4H3
InChIKeyNIVYXGURCVRNKN-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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diethyl 2-fluoro-2-propan-2-ylpropanedioate
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diethyl (2R)-2-hydroxy-2-methylbutanedioate
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2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
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potassium (4-ethoxy-2-methyl-4-oxobutan-2-yl)-trifluoroboranuide
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triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 3,3-dimethylbutanoate;methane
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ethyl 3-amino-4,4,4-trifluorobutanoate
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tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate?
The IUPAC name of diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate (CID 18450361) is diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate.
What is the SMILES notation for diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate?
The canonical SMILES for diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate is CCOC(=O)CC(C)(C(=O)OCC)C(C)C(F)(F)F.
What is the InChIKey of diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate?
The InChIKey is NIVYXGURCVRNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-5-18-9(16)7-11(4,10(17)19-6-2)8(3)12(13,14)15/h8H,5-7H2,1-4H3.
What are the key properties of diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate?
diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate has a molecular weight of 284.27 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate is sourced from PubChem (CID 18450361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).