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

C12H19F4NO3 — CID 103528794

IUPACethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCC(F)(F)C(F)F)C(C)(C)C
InChIInChI=1S/C12H19F4NO3/c1-5-20-9(19)7(11(2,3)4)8(18)17-6-12(15,16)10(13)14/h7,10H,5-6H2,1-4H3,(H,17,18)
InChIKeyWEWNLMHOGQZVQC-UHFFFAOYSA-N
MW301.28 g/mol
LogP2.23
Rot. Bonds6

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

ethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate (PubChem CID 103528794) has the molecular formula C12H19F4NO3 and a molecular weight of 301.28 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate
PubChem CID103528794
Molecular FormulaC12H19F4NO3
Molecular Weight301.28 g/mol
Exact Mass301.13
IUPAC Nameethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCC(F)(F)C(F)F)C(C)(C)C
InChIInChI=1S/C12H19F4NO3/c1-5-20-9(19)7(11(2,3)4)8(18)17-6-12(15,16)10(13)14/h7,10H,5-6H2,1-4H3,(H,17,18)
InChIKeyWEWNLMHOGQZVQC-UHFFFAOYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate (CID 103528794) is ethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCC(F)(F)C(F)F)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate?
The InChIKey is WEWNLMHOGQZVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F4NO3/c1-5-20-9(19)7(11(2,3)4)8(18)17-6-12(15,16)10(13)14/h7,10H,5-6H2,1-4H3,(H,17,18).
What are the key properties of ethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate has a molecular weight of 301.28 g/mol, XLogP of 2.23, 6 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-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate is sourced from PubChem (CID 103528794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).