ethyl 3,3,3-trifluoro-2-iminopropanoate

C5H6F3NO2 — CID 102363181

IUPACethyl 3,3,3-trifluoro-2-iminopropanoate
SMILES[H]/N=C(\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c1-2-11-4(10)3(9)5(6,7)8/h9H,2H2,1H3/b9-3+
InChIKeyCGZNNNMYJDTCJC-YCRREMRBSA-N
MW169.10 g/mol
LogP1.13
Rot. Bonds2

About ethyl 3,3,3-trifluoro-2-iminopropanoate

ethyl 3,3,3-trifluoro-2-iminopropanoate (PubChem CID 102363181) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-iminopropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-iminopropanoate
PubChem CID102363181
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Nameethyl 3,3,3-trifluoro-2-iminopropanoate
SMILES[H]/N=C(\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c1-2-11-4(10)3(9)5(6,7)8/h9H,2H2,1H3/b9-3+
InChIKeyCGZNNNMYJDTCJC-YCRREMRBSA-N
XLogP1.13
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.10
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-iminopropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-iminopropanoate (CID 102363181) is ethyl 3,3,3-trifluoro-2-iminopropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-iminopropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-iminopropanoate is [H]/N=C(\C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-iminopropanoate?
The InChIKey is CGZNNNMYJDTCJC-YCRREMRBSA-N. The full InChI is InChI=1S/C5H6F3NO2/c1-2-11-4(10)3(9)5(6,7)8/h9H,2H2,1H3/b9-3+.
What are the key properties of ethyl 3,3,3-trifluoro-2-iminopropanoate?
ethyl 3,3,3-trifluoro-2-iminopropanoate has a molecular weight of 169.10 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-iminopropanoate is sourced from PubChem (CID 102363181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).