ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate

C9H10F5NO3 — CID 112743148

IUPACethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate
SMILESCCOC(=O)C(F)(F)C(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C9H10F5NO3/c1-2-18-6(17)8(10,11)5(16)15-7(3-4-7)9(12,13)14/h2-4H2,1H3,(H,15,16)
InChIKeyUZHIEDXEWLKBJN-UHFFFAOYSA-N
MW275.17 g/mol
LogP1.40
Rot. Bonds4

About ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate

ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate (PubChem CID 112743148) has the molecular formula C9H10F5NO3 and a molecular weight of 275.17 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate
PubChem CID112743148
Molecular FormulaC9H10F5NO3
Molecular Weight275.17 g/mol
Exact Mass275.06
IUPAC Nameethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate
SMILESCCOC(=O)C(F)(F)C(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C9H10F5NO3/c1-2-18-6(17)8(10,11)5(16)15-7(3-4-7)9(12,13)14/h2-4H2,1H3,(H,15,16)
InChIKeyUZHIEDXEWLKBJN-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 51.40
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 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate (CID 112743148) is ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate is CCOC(=O)C(F)(F)C(=O)NC1(C(F)(F)F)CC1.
What is the InChIKey of ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate?
The InChIKey is UZHIEDXEWLKBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F5NO3/c1-2-18-6(17)8(10,11)5(16)15-7(3-4-7)9(12,13)14/h2-4H2,1H3,(H,15,16).
What are the key properties of ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate?
ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate has a molecular weight of 275.17 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoate is sourced from PubChem (CID 112743148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).