ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate

C14H15F4NO4 — CID 657810

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate
SMILESCCOC(=O)C(NC(C)=O)(OCc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C14H15F4NO4/c1-3-22-12(21)13(14(16,17)18,19-9(2)20)23-8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3,(H,19,20)
InChIKeyVSKBJJKVGLMMED-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.30
Rot. Bonds6

About ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate (PubChem CID 657810) has the molecular formula C14H15F4NO4 and a molecular weight of 337.27 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate
PubChem CID657810
Molecular FormulaC14H15F4NO4
Molecular Weight337.27 g/mol
Exact Mass337.09
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate
SMILESCCOC(=O)C(NC(C)=O)(OCc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C14H15F4NO4/c1-3-22-12(21)13(14(16,17)18,19-9(2)20)23-8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3,(H,19,20)
InChIKeyVSKBJJKVGLMMED-UHFFFAOYSA-N
XLogP2.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate (CID 657810) is ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate is CCOC(=O)C(NC(C)=O)(OCc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
The InChIKey is VSKBJJKVGLMMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO4/c1-3-22-12(21)13(14(16,17)18,19-9(2)20)23-8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate has a molecular weight of 337.27 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate is sourced from PubChem (CID 657810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).