ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate

C12H18F3NO5 — CID 154674222

IUPACethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CCN(CC(F)(F)F)C(=O)CC(=O)OCC
InChIInChI=1S/C12H18F3NO5/c1-3-20-10(18)5-6-16(8-12(13,14)15)9(17)7-11(19)21-4-2/h3-8H2,1-2H3
InChIKeyIQTUVMKQGRRCAJ-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.28
Rot. Bonds8

About ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate (PubChem CID 154674222) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate
PubChem CID154674222
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CCN(CC(F)(F)F)C(=O)CC(=O)OCC
InChIInChI=1S/C12H18F3NO5/c1-3-20-10(18)5-6-16(8-12(13,14)15)9(17)7-11(19)21-4-2/h3-8H2,1-2H3
InChIKeyIQTUVMKQGRRCAJ-UHFFFAOYSA-N
XLogP1.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate (CID 154674222) is ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate is CCOC(=O)CCN(CC(F)(F)F)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate?
The InChIKey is IQTUVMKQGRRCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO5/c1-3-20-10(18)5-6-16(8-12(13,14)15)9(17)7-11(19)21-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate has a molecular weight of 313.27 g/mol, XLogP of 1.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate is sourced from PubChem (CID 154674222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).