ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate

C11H18F3NO3 — CID 116537642

IUPACethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C11H18F3NO3/c1-5-18-9(17)7(10(2,3)4)8(16)15-6-11(12,13)14/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyAIVXGIJDOFCPGK-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.89
Rot. Bonds4

About ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate (PubChem CID 116537642) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate
PubChem CID116537642
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nameethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C11H18F3NO3/c1-5-18-9(17)7(10(2,3)4)8(16)15-6-11(12,13)14/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyAIVXGIJDOFCPGK-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate (CID 116537642) is ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCC(F)(F)F)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate?
The InChIKey is AIVXGIJDOFCPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-5-18-9(17)7(10(2,3)4)8(16)15-6-11(12,13)14/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate has a molecular weight of 269.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate is sourced from PubChem (CID 116537642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).