ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate

C14H17F3N2O3 — CID 562121

IUPACethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NCc1ccccc1)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O3/c1-3-22-12(21)13(14(15,16)17,19-10(2)20)18-9-11-7-5-4-6-8-11/h4-8,18H,3,9H2,1-2H3,(H,19,20)
InChIKeyHOXLXYGQMSDREP-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.73
Rot. Bonds6

About ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate

ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate (PubChem CID 562121) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate
PubChem CID562121
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Nameethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NCc1ccccc1)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O3/c1-3-22-12(21)13(14(15,16)17,19-10(2)20)18-9-11-7-5-4-6-8-11/h4-8,18H,3,9H2,1-2H3,(H,19,20)
InChIKeyHOXLXYGQMSDREP-UHFFFAOYSA-N
XLogP1.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
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-2-(benzylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate (CID 562121) is ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate is CCOC(=O)C(NCc1ccccc1)(NC(C)=O)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate?
The InChIKey is HOXLXYGQMSDREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-3-22-12(21)13(14(15,16)17,19-10(2)20)18-9-11-7-5-4-6-8-11/h4-8,18H,3,9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate?
ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate has a molecular weight of 318.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 562121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).